4-aminobenzoic acid;pyrimidine-4,5,6-triamine

C11H14N6O2 — CID 6713759

IUPAC4-aminobenzoic acid;pyrimidine-4,5,6-triamine
SMILESNc1ccc(C(=O)O)cc1.Nc1ncnc(N)c1N
InChIInChI=1S/C7H7NO2.C4H7N5/c8-6-3-1-5(2-4-6)7(9)10;5-2-3(6)8-1-9-4(2)7/h1-4H,8H2,(H,9,10);1H,5H2,(H4,6,7,8,9)
InChIKeyXENCPWDSVCNJIQ-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.19
Rot. Bonds1

About 4-aminobenzoic acid;pyrimidine-4,5,6-triamine

4-aminobenzoic acid;pyrimidine-4,5,6-triamine (PubChem CID 6713759) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-aminobenzoic acid;pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-aminobenzoic acid;pyrimidine-4,5,6-triamine
PubChem CID6713759
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name4-aminobenzoic acid;pyrimidine-4,5,6-triamine
SMILESNc1ccc(C(=O)O)cc1.Nc1ncnc(N)c1N
InChIInChI=1S/C7H7NO2.C4H7N5/c8-6-3-1-5(2-4-6)7(9)10;5-2-3(6)8-1-9-4(2)7/h1-4H,8H2,(H,9,10);1H,5H2,(H4,6,7,8,9)
InChIKeyXENCPWDSVCNJIQ-UHFFFAOYSA-N
XLogP0.19
TPSA167.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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;pyrimidine-4,5,6-triamine?
The IUPAC name of 4-aminobenzoic acid;pyrimidine-4,5,6-triamine (CID 6713759) is 4-aminobenzoic acid;pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-aminobenzoic acid;pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-aminobenzoic acid;pyrimidine-4,5,6-triamine is Nc1ccc(C(=O)O)cc1.Nc1ncnc(N)c1N.
What is the InChIKey of 4-aminobenzoic acid;pyrimidine-4,5,6-triamine?
The InChIKey is XENCPWDSVCNJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C4H7N5/c8-6-3-1-5(2-4-6)7(9)10;5-2-3(6)8-1-9-4(2)7/h1-4H,8H2,(H,9,10);1H,5H2,(H4,6,7,8,9).
What are the key properties of 4-aminobenzoic acid;pyrimidine-4,5,6-triamine?
4-aminobenzoic acid;pyrimidine-4,5,6-triamine has a molecular weight of 262.27 g/mol, XLogP of 0.19, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;pyrimidine-4,5,6-triamine is sourced from PubChem (CID 6713759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).