4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C27H25N5OS — CID 54583515

IUPAC4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCSc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIInChI=1S/C27H25N5OS/c1-18-7-3-4-11-22(18)25-23-17-32(27(33)29-20-9-5-10-21(15-20)34-2)14-12-24(23)30-26(31-25)19-8-6-13-28-16-19/h3-11,13,15-16H,12,14,17H2,1-2H3,(H,29,33)
InChIKeyWOSIYTYNKICHOR-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.83
Rot. Bonds4

About 4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 54583515) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID54583515
Molecular FormulaC27H25N5OS
Molecular Weight467.60 g/mol
Exact Mass467.18
IUPAC Name4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCSc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIInChI=1S/C27H25N5OS/c1-18-7-3-4-11-22(18)25-23-17-32(27(33)29-20-9-5-10-21(15-20)34-2)14-12-24(23)30-26(31-25)19-8-6-13-28-16-19/h3-11,13,15-16H,12,14,17H2,1-2H3,(H,29,33)
InChIKeyWOSIYTYNKICHOR-UHFFFAOYSA-N
XLogP5.83
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 54583515) is 4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CSc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1.
What is the InChIKey of 4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is WOSIYTYNKICHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5OS/c1-18-7-3-4-11-22(18)25-23-17-32(27(33)29-20-9-5-10-21(15-20)34-2)14-12-24(23)30-26(31-25)19-8-6-13-28-16-19/h3-11,13,15-16H,12,14,17H2,1-2H3,(H,29,33).
What are the key properties of 4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 54583515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).