tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide

C85H98Cl3F6N17O11 — CID 161265070

About tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide

tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 161265070) has the molecular formula C85H98Cl3F6N17O11 and a molecular weight of 1754.17 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 161265070
• Molecular Formula: C85H98Cl3F6N17O11
• Molecular Weight: 1754.17 g/mol
• Exact Mass: 1751.66
• IUPAC Name: tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2N2CCOCC2)C1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CCN(C(=O)OC(C)(C)C)C2.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CCNC2
• InChI: InChI=1S/C31H34F3N5O4.C26H26F3N5O2.C16H23ClN4O3.C12H15Cl2N3O2/c1-19-8-9-22(35-28(40)20-6-5-7-21(16-20)31(32,33)34)17-24(19)26-36-25-18-39(29(41)43-30(2,3)4)11-10-23(25)27(37-26)38-12-14-42-15-13-38;1-16-5-6-19(31-25(35)17-3-2-4-18(13-17)26(27,28)29)14-21(16)23-32-22-15-30-8-7-20(22)24(33-23)34-9-11-36-12-10-34;1-16(2,3)24-15(22)21-5-4-11-12(10-21)18-14(17)19-13(11)20-6-8-23-9-7-20;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13/h5-9,16-17H,10-15,18H2,1-4H3,(H,35,40);2-6,13-14,30H,7-12,15H2,1H3,(H,31,35);4-10H2,1-3H3;4-6H2,1-3H3
• InChIKey: VDBKVNSXOQLYKK-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 299.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.17
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 161265070) is tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide is CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2N2CCOCC2)C1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CCN(C(=O)OC(C)(C)C)C2.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CCNC2.

What is the InChIKey of tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is VDBKVNSXOQLYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4.C26H26F3N5O2.C16H23ClN4O3.C12H15Cl2N3O2/c1-19-8-9-22(35-28(40)20-6-5-7-21(16-20)31(32,33)34)17-24(19)26-36-25-18-39(29(41)43-30(2,3)4)11-10-23(25)27(37-26)38-12-14-42-15-13-38;1-16-5-6-19(31-25(35)17-3-2-4-18(13-17)26(27,28)29)14-21(16)23-32-22-15-30-8-7-20(22)24(33-23)34-9-11-36-12-10-34;1-16(2,3)24-15(22)21-5-4-11-12(10-21)18-14(17)19-13(11)20-6-8-23-9-7-20;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13/h5-9,16-17H,10-15,18H2,1-4H3,(H,35,40);2-6,13-14,30H,7-12,15H2,1H3,(H,31,35);4-10H2,1-3H3;4-6H2,1-3H3.

What are the key properties of tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide?

tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1754.17 g/mol, XLogP of 15.39, 9 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 161265070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).