2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one

C23H21N3OS — CID 136764883

IUPAC2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(-c3ccccc3)ncc(Sc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C23H21N3OS/c1-23(2,3)22-25-20-18(21(27)26-22)17(28-16-12-8-5-9-13-16)14-24-19(20)15-10-6-4-7-11-15/h4-14H,1-3H3,(H,25,26,27)
InChIKeyYLTCXJYBFGRTJX-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.43
Rot. Bonds3

About 2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one

2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136764883) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136764883
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(-c3ccccc3)ncc(Sc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C23H21N3OS/c1-23(2,3)22-25-20-18(21(27)26-22)17(28-16-12-8-5-9-13-16)14-24-19(20)15-10-6-4-7-11-15/h4-14H,1-3H3,(H,25,26,27)
InChIKeyYLTCXJYBFGRTJX-UHFFFAOYSA-N
XLogP5.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-8-[hydroxy(phenyl)methyl]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136764885
5,6-dimethyl-2-[(1R)-1-(2-phenylsulfanylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2546403
2-methyl-4,5-diphenyl-1H-pyrimidin-6-one
CID 162219901
2-tert-butyl-5-(4-methylsulfonylphenyl)-4-phenyl-1H-imidazole
CID 18463750
5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one
CID 136864383
2-tert-butyl-8-[4-(dimethylamino)phenyl]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135783386
2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile
CID 155463734
(2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium
CID 4128348
6-ethyl-5-phenyl-1H-pyrazin-2-one
CID 165448150
2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11842406
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
CID 79439466

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136764883) is 2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one is CC(C)(C)c1nc2c(-c3ccccc3)ncc(Sc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YLTCXJYBFGRTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-23(2,3)22-25-20-18(21(27)26-22)17(28-16-12-8-5-9-13-16)14-24-19(20)15-10-6-4-7-11-15/h4-14H,1-3H3,(H,25,26,27).
What are the key properties of 2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one?
2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 387.51 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-phenyl-5-phenylsulfanyl-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136764883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).