4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid

C18H12ClN3O5 — CID 108799385

IUPAC4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cnc(-c3ccc(Cl)cc3)[nH]c2=O)c(O)c1
InChIInChI=1S/C18H12ClN3O5/c19-11-4-1-9(2-5-11)15-20-8-12(17(25)22-15)16(24)21-13-6-3-10(18(26)27)7-14(13)23/h1-8,23H,(H,21,24)(H,26,27)(H,20,22,25)
InChIKeyKOTTZNFMPHMYGR-UHFFFAOYSA-N
MW385.76 g/mol
LogP2.75
Rot. Bonds4

About 4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid

4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid (PubChem CID 108799385) has the molecular formula C18H12ClN3O5 and a molecular weight of 385.76 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid
PubChem CID108799385
Molecular FormulaC18H12ClN3O5
Molecular Weight385.76 g/mol
Exact Mass385.05
IUPAC Name4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cnc(-c3ccc(Cl)cc3)[nH]c2=O)c(O)c1
InChIInChI=1S/C18H12ClN3O5/c19-11-4-1-9(2-5-11)15-20-8-12(17(25)22-15)16(24)21-13-6-3-10(18(26)27)7-14(13)23/h1-8,23H,(H,21,24)(H,26,27)(H,20,22,25)
InChIKeyKOTTZNFMPHMYGR-UHFFFAOYSA-N
XLogP2.75
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid (CID 108799385) is 4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid is O=C(O)c1ccc(NC(=O)c2cnc(-c3ccc(Cl)cc3)[nH]c2=O)c(O)c1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid?
The InChIKey is KOTTZNFMPHMYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O5/c19-11-4-1-9(2-5-11)15-20-8-12(17(25)22-15)16(24)21-13-6-3-10(18(26)27)7-14(13)23/h1-8,23H,(H,21,24)(H,26,27)(H,20,22,25).
What are the key properties of 4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid?
4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid has a molecular weight of 385.76 g/mol, XLogP of 2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid is sourced from PubChem (CID 108799385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).