2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid

C21H16ClN3O4 — CID 155549700

IUPAC2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1Cl
InChIInChI=1S/C21H16ClN3O4/c22-16-10-13(6-7-14(16)21(28)29)20(27)25-9-8-17-15(11-25)19(26)24-18(23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,28,29)(H,23,24,26)
InChIKeyBAWGXTCIJMOEGF-UHFFFAOYSA-N
MW409.83 g/mol
LogP2.99
Rot. Bonds3

About 2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid

2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid (PubChem CID 155549700) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is 2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid
PubChem CID155549700
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1Cl
InChIInChI=1S/C21H16ClN3O4/c22-16-10-13(6-7-14(16)21(28)29)20(27)25-9-8-17-15(11-25)19(26)24-18(23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,28,29)(H,23,24,26)
InChIKeyBAWGXTCIJMOEGF-UHFFFAOYSA-N
XLogP2.99
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid?
The IUPAC name of 2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid (CID 155549700) is 2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid is O=C(O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid?
The InChIKey is BAWGXTCIJMOEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c22-16-10-13(6-7-14(16)21(28)29)20(27)25-9-8-17-15(11-25)19(26)24-18(23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,28,29)(H,23,24,26).
What are the key properties of 2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid?
2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid has a molecular weight of 409.83 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid is sourced from PubChem (CID 155549700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).