tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C24H30FN3O3S — CID 59415342

IUPACtert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H30FN3O3S/c1-24(2,3)31-23(30)27-13-12-18-19(14-27)26-22(32-4)28(21(18)29)20(15-6-5-7-15)16-8-10-17(25)11-9-16/h8-11,15,20H,5-7,12-14H2,1-4H3
InChIKeySODAYENAAOKIGL-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415342) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415342
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC Nametert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H30FN3O3S/c1-24(2,3)31-23(30)27-13-12-18-19(14-27)26-22(32-4)28(21(18)29)20(15-6-5-7-15)16-8-10-17(25)11-9-16/h8-11,15,20H,5-7,12-14H2,1-4H3
InChIKeySODAYENAAOKIGL-UHFFFAOYSA-N
XLogP4.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415240
[4-(trifluoromethyl)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096223
(4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415167
(2,2,3,3-tetrafluorocyclobutyl) 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415134
tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314843
4-[(4-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
CID 134307085
tert-butyl 3-benzhydryl-2-ethyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25098296
tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415022
tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 143767824
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
tert-butyl 4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599668
[4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415342) is tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is SODAYENAAOKIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-24(2,3)31-23(30)27-13-12-18-19(14-27)26-22(32-4)28(21(18)29)20(15-6-5-7-15)16-8-10-17(25)11-9-16/h8-11,15,20H,5-7,12-14H2,1-4H3.
What are the key properties of tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).