2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide

C22H21FN4O2S — CID 137246573

IUPAC2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCSc1ccc(NC(=O)N2CCc3nc(Cc4ccccc4F)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C22H21FN4O2S/c1-30-16-8-6-15(7-9-16)24-22(29)27-11-10-19-17(13-27)21(28)26-20(25-19)12-14-4-2-3-5-18(14)23/h2-9H,10-13H2,1H3,(H,24,29)(H,25,26,28)
InChIKeySRVQOBGEUSNJIJ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.81
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide

2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 137246573) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID137246573
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCSc1ccc(NC(=O)N2CCc3nc(Cc4ccccc4F)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C22H21FN4O2S/c1-30-16-8-6-15(7-9-16)24-22(29)27-11-10-19-17(13-27)21(28)26-20(25-19)12-14-4-2-3-5-18(14)23/h2-9H,10-13H2,1H3,(H,24,29)(H,25,26,28)
InChIKeySRVQOBGEUSNJIJ-UHFFFAOYSA-N
XLogP3.81
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide (CID 137246573) is 2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide is CSc1ccc(NC(=O)N2CCc3nc(Cc4ccccc4F)[nH]c(=O)c3C2)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is SRVQOBGEUSNJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-30-16-8-6-15(7-9-16)24-22(29)27-11-10-19-17(13-27)21(28)26-20(25-19)12-14-4-2-3-5-18(14)23/h2-9H,10-13H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of 2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 137246573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).