6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C27H26ClN3O2S — CID 148500150

IUPAC6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(-c3cc(C(=O)Cc4cccc(C(C)(C)C)c4)ccc3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C27H26ClN3O2S/c1-27(2,3)19-8-6-7-16(11-19)12-23(32)17-9-10-22(28)20(13-17)21-14-18-15-29-26(34-5)30-24(18)31(4)25(21)33/h6-11,13-15H,12H2,1-5H3
InChIKeyMKMKNALAFVPBNI-UHFFFAOYSA-N
MW492.04 g/mol
LogP6.09
Rot. Bonds5

About 6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 148500150) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is 6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID148500150
Molecular FormulaC27H26ClN3O2S
Molecular Weight492.04 g/mol
Exact Mass491.14
IUPAC Name6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(-c3cc(C(=O)Cc4cccc(C(C)(C)C)c4)ccc3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C27H26ClN3O2S/c1-27(2,3)19-8-6-7-16(11-19)12-23(32)17-9-10-22(28)20(13-17)21-14-18-15-29-26(34-5)30-24(18)31(4)25(21)33/h6-11,13-15H,12H2,1-5H3
InChIKeyMKMKNALAFVPBNI-UHFFFAOYSA-N
XLogP6.09
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,3-dichlorophenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135382600
6-chloro-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135381338
8-benzyl-6-(4-tert-butylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 102178599
6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 46934424
6-(2,6-dichlorophenyl)-N,8-dimethyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-imine
CID 142923569
N-cyclopropyl-4-methyl-N-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)benzamide
CID 68801904
6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 137491286
bis(1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea);sulfane
CID 87645738
N-[4-chloro-3-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 69287105
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea
CID 69297846
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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 148500150) is 6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CSc1ncc2cc(-c3cc(C(=O)Cc4cccc(C(C)(C)C)c4)ccc3Cl)c(=O)n(C)c2n1.
What is the InChIKey of 6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MKMKNALAFVPBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c1-27(2,3)19-8-6-7-16(11-19)12-23(32)17-9-10-22(28)20(13-17)21-14-18-15-29-26(34-5)30-24(18)31(4)25(21)33/h6-11,13-15H,12H2,1-5H3.
What are the key properties of 6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 492.04 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(3-tert-butylphenyl)acetyl]-2-chlorophenyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 148500150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).