6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one

C20H21N3O2S — CID 68927411

IUPAC6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(-c3ccccc3C)c(=O)n(C3CCOCC3)c2n1
InChIInChI=1S/C20H21N3O2S/c1-13-5-3-4-6-16(13)17-11-14-12-21-20(26-2)22-18(14)23(19(17)24)15-7-9-25-10-8-15/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyADJHTBZSGLDCKD-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.84
Rot. Bonds3

About 6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one

6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 68927411) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID68927411
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(-c3ccccc3C)c(=O)n(C3CCOCC3)c2n1
InChIInChI=1S/C20H21N3O2S/c1-13-5-3-4-6-16(13)17-11-14-12-21-20(26-2)22-18(14)23(19(17)24)15-7-9-25-10-8-15/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyADJHTBZSGLDCKD-UHFFFAOYSA-N
XLogP3.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 68927411) is 6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one is CSc1ncc2cc(-c3ccccc3C)c(=O)n(C3CCOCC3)c2n1.
What is the InChIKey of 6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ADJHTBZSGLDCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-5-3-4-6-16(13)17-11-14-12-21-20(26-2)22-18(14)23(19(17)24)15-7-9-25-10-8-15/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of 6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one?
6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 367.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)-2-methylsulfanyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 68927411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).