8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C25H25N3OS — CID 102178599

IUPAC8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(-c3ccc(C(C)(C)C)cc3)c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C25H25N3OS/c1-25(2,3)20-12-10-18(11-13-20)21-14-19-15-26-24(30-4)27-22(19)28(23(21)29)16-17-8-6-5-7-9-17/h5-15H,16H2,1-4H3
InChIKeyWFWBUGAYAAKMCR-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.53
Rot. Bonds4

About 8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 102178599) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID102178599
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(-c3ccc(C(C)(C)C)cc3)c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C25H25N3OS/c1-25(2,3)20-12-10-18(11-13-20)21-14-19-15-26-24(30-4)27-22(19)28(23(21)29)16-17-8-6-5-7-9-17/h5-15H,16H2,1-4H3
InChIKeyWFWBUGAYAAKMCR-UHFFFAOYSA-N
XLogP5.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-ethyl-6-(2-methylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 102178580
6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 148500150
6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 70895722
6-(2-chlorophenyl)-8-(2-methylpropylamino)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 23551769
2-methylsulfanyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 167190164
methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 166513371
1-benzyl-3-(2-methylphenyl)-1,8-naphthyridin-2-one
CID 139602401
3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 15996903
6-chloro-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135381338
8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458974
tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate
CID 131747645
5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6400963

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 102178599) is 8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CSc1ncc2cc(-c3ccc(C(C)(C)C)cc3)c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WFWBUGAYAAKMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-25(2,3)20-12-10-18(11-13-20)21-14-19-15-26-24(30-4)27-22(19)28(23(21)29)16-17-8-6-5-7-9-17/h5-15H,16H2,1-4H3.
What are the key properties of 8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 415.56 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 102178599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).