3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C148H150Cl2N20O14S — CID 158368817

IUPAC3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(=O)n1C(c1ccccc1)C1CCC1)CCN(C(=O)OC(C)(C)C)C2.Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C2.Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Cc1ccc(Cl)cc1Cl)C2.Cc1nn(-c2ccccc2)nc1C(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1.Cc1onc(-c2ccccc2)c1C(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1
InChIInChI=1S/C32H38N4O4.C32H28N4O3.C31H28N6O2.C29H25Cl2N3O2.C24H31N3O3S/c1-22-33-27-21-35(29(37)25-15-18-34(19-16-25)31(39)40-32(2,3)4)20-17-26(27)30(38)36(22)28(23-11-7-5-8-12-23)24-13-9-6-10-14-24;1-21-28(29(34-39-21)23-12-6-3-7-13-23)32(38)35-19-18-26-27(20-35)33-22(2)36(31(26)37)30(24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-21-28(34-37(33-21)25-16-10-5-11-17-25)31(39)35-19-18-26-27(20-35)32-22(2)36(30(26)38)29(23-12-6-3-7-13-23)24-14-8-4-9-15-24;1-19-32-26-18-33(27(35)16-22-12-13-23(30)17-25(22)31)15-14-24(26)29(36)34(19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-24(2,3)30-23(29)26-14-13-18-19(15-26)25-22(31-4)27(21(18)28)20(17-11-8-12-17)16-9-6-5-7-10-16/h5-14,25,28H,15-21H2,1-4H3;3-17,30H,18-20H2,1-2H3;3-17,29H,18-20H2,1-2H3;2-13,17,28H,14-16,18H2,1H3;5-7,9-10,17,20H,8,11-15H2,1-4H3
InChIKeyGUIXMDMBJGOJBH-UHFFFAOYSA-N
MW2535.93 g/mol
LogP24.62
Rot. Bonds23

About 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 158368817) has the molecular formula C148H150Cl2N20O14S and a molecular weight of 2535.93 g/mol. Its IUPAC name is 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID158368817
Molecular FormulaC148H150Cl2N20O14S
Molecular Weight2535.93 g/mol
Exact Mass2533.07
IUPAC Name3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(=O)n1C(c1ccccc1)C1CCC1)CCN(C(=O)OC(C)(C)C)C2.Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C2.Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Cc1ccc(Cl)cc1Cl)C2.Cc1nn(-c2ccccc2)nc1C(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1.Cc1onc(-c2ccccc2)c1C(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1
InChIInChI=1S/C32H38N4O4.C32H28N4O3.C31H28N6O2.C29H25Cl2N3O2.C24H31N3O3S/c1-22-33-27-21-35(29(37)25-15-18-34(19-16-25)31(39)40-32(2,3)4)20-17-26(27)30(38)36(22)28(23-11-7-5-8-12-23)24-13-9-6-10-14-24;1-21-28(29(34-39-21)23-12-6-3-7-13-23)32(38)35-19-18-26-27(20-35)33-22(2)36(31(26)37)30(24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-21-28(34-37(33-21)25-16-10-5-11-17-25)31(39)35-19-18-26-27(20-35)32-22(2)36(30(26)38)29(23-12-6-3-7-13-23)24-14-8-4-9-15-24;1-19-32-26-18-33(27(35)16-22-12-13-23(30)17-25(22)31)15-14-24(26)29(36)34(19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-24(2,3)30-23(29)26-14-13-18-19(15-26)25-22(31-4)27(21(18)28)20(17-11-8-12-17)16-9-6-5-7-10-16/h5-14,25,28H,15-21H2,1-4H3;3-17,30H,18-20H2,1-2H3;3-17,29H,18-20H2,1-2H3;2-13,17,28H,14-16,18H2,1H3;5-7,9-10,17,20H,8,11-15H2,1-4H3
InChIKeyGUIXMDMBJGOJBH-UHFFFAOYSA-N
XLogP24.62
TPSA371.51 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002535.93
LogP ≤ 524.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 158368817) is 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(=O)n1C(c1ccccc1)C1CCC1)CCN(C(=O)OC(C)(C)C)C2.Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C2.Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Cc1ccc(Cl)cc1Cl)C2.Cc1nn(-c2ccccc2)nc1C(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1.Cc1onc(-c2ccccc2)c1C(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1.
What is the InChIKey of 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is GUIXMDMBJGOJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4.C32H28N4O3.C31H28N6O2.C29H25Cl2N3O2.C24H31N3O3S/c1-22-33-27-21-35(29(37)25-15-18-34(19-16-25)31(39)40-32(2,3)4)20-17-26(27)30(38)36(22)28(23-11-7-5-8-12-23)24-13-9-6-10-14-24;1-21-28(29(34-39-21)23-12-6-3-7-13-23)32(38)35-19-18-26-27(20-35)33-22(2)36(31(26)37)30(24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-21-28(34-37(33-21)25-16-10-5-11-17-25)31(39)35-19-18-26-27(20-35)32-22(2)36(30(26)38)29(23-12-6-3-7-13-23)24-14-8-4-9-15-24;1-19-32-26-18-33(27(35)16-22-12-13-23(30)17-25(22)31)15-14-24(26)29(36)34(19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-24(2,3)30-23(29)26-14-13-18-19(15-26)25-22(31-4)27(21(18)28)20(17-11-8-12-17)16-9-6-5-7-10-16/h5-14,25,28H,15-21H2,1-4H3;3-17,30H,18-20H2,1-2H3;3-17,29H,18-20H2,1-2H3;2-13,17,28H,14-16,18H2,1H3;5-7,9-10,17,20H,8,11-15H2,1-4H3.
What are the key properties of 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 2535.93 g/mol, XLogP of 24.62, 23 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-benzhydryl-2-methyl-7-(5-methyl-2-phenyltriazole-4-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;tert-butyl 4-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)piperidine-1-carboxylate;tert-butyl 3-[cyclobutyl(phenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 158368817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).