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

C22H21FN4O3 — CID 135619574

IUPAC2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CCc3nc(Cc4cccc(F)c4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C22H21FN4O3/c1-30-17-7-5-16(6-8-17)24-22(29)27-10-9-19-18(13-27)21(28)26-20(25-19)12-14-3-2-4-15(23)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyIOXUAXHPYQQCTO-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.10
Rot. Bonds4

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

2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 135619574) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID135619574
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CCc3nc(Cc4cccc(F)c4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C22H21FN4O3/c1-30-17-7-5-16(6-8-17)24-22(29)27-10-9-19-18(13-27)21(28)26-20(25-19)12-14-3-2-4-15(23)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyIOXUAXHPYQQCTO-UHFFFAOYSA-N
XLogP3.10
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide (CID 135619574) is 2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide is COc1ccc(NC(=O)N2CCc3nc(Cc4cccc(F)c4)[nH]c(=O)c3C2)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is IOXUAXHPYQQCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-30-17-7-5-16(6-8-17)24-22(29)27-10-9-19-18(13-27)21(28)26-20(25-19)12-14-3-2-4-15(23)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of 2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 135619574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).