4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine

C13H15ClN4O2 — CID 139062739

IUPAC4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine
SMILESCc1nc(C)c(Cl)c(N)n1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H7NO2.C6H8ClN3/c8-6-3-1-5(2-4-6)7(9)10;1-3-5(7)6(8)10-4(2)9-3/h1-4H,8H2,(H,9,10);1-2H3,(H2,8,9,10)
InChIKeyRYZATYLXHANDNY-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.30
Rot. Bonds1

About 4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine

4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine (PubChem CID 139062739) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine
PubChem CID139062739
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine
SMILESCc1nc(C)c(Cl)c(N)n1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H7NO2.C6H8ClN3/c8-6-3-1-5(2-4-6)7(9)10;1-3-5(7)6(8)10-4(2)9-3/h1-4H,8H2,(H,9,10);1-2H3,(H2,8,9,10)
InChIKeyRYZATYLXHANDNY-UHFFFAOYSA-N
XLogP2.30
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine?
The IUPAC name of 4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine (CID 139062739) is 4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for 4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine?
The canonical SMILES for 4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine is Cc1nc(C)c(Cl)c(N)n1.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine?
The InChIKey is RYZATYLXHANDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H8ClN3/c8-6-3-1-5(2-4-6)7(9)10;1-3-5(7)6(8)10-4(2)9-3/h1-4H,8H2,(H,9,10);1-2H3,(H2,8,9,10).
What are the key properties of 4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine?
4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine has a molecular weight of 294.74 g/mol, XLogP of 2.30, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 139062739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).