4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one

C14H14N6O3 — CID 157066962

IUPAC4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one
SMILESCc1cnc2nc(N)[nH]c(=O)c2n1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H7N5O.C7H7NO2/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5;8-6-3-1-5(2-4-6)7(9)10/h2H,1H3,(H3,8,9,11,12,13);1-4H,8H2,(H,9,10)
InChIKeyABZHRVPBMPOFFY-UHFFFAOYSA-N
MW314.31 g/mol
LogP0.57
Rot. Bonds1

About 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one

4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one (PubChem CID 157066962) has the molecular formula C14H14N6O3 and a molecular weight of 314.31 g/mol. Its IUPAC name is 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one.

Molecular Properties

Compound Name4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one
PubChem CID157066962
Molecular FormulaC14H14N6O3
Molecular Weight314.31 g/mol
Exact Mass314.11
IUPAC Name4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one
SMILESCc1cnc2nc(N)[nH]c(=O)c2n1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H7N5O.C7H7NO2/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5;8-6-3-1-5(2-4-6)7(9)10/h2H,1H3,(H3,8,9,11,12,13);1-4H,8H2,(H,9,10)
InChIKeyABZHRVPBMPOFFY-UHFFFAOYSA-N
XLogP0.57
TPSA160.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid
CID 135481227
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568
2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
2-(dimethylamino)-6-methyl-3H-pteridin-4-one
CID 141002834
2-amino-4-oxo-3H-pteridine-6-carbaldehyde
CID 135409352
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one
CID 135408877
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
CID 136502411
4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
CID 135468024
2-amino-6-(2-phenylethyl)-3H-pteridin-4-one
CID 135840208

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one?
The IUPAC name of 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one (CID 157066962) is 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one.
What is the SMILES notation for 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one?
The canonical SMILES for 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one is Cc1cnc2nc(N)[nH]c(=O)c2n1.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one?
The InChIKey is ABZHRVPBMPOFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O.C7H7NO2/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5;8-6-3-1-5(2-4-6)7(9)10/h2H,1H3,(H3,8,9,11,12,13);1-4H,8H2,(H,9,10).
What are the key properties of 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one?
4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one has a molecular weight of 314.31 g/mol, XLogP of 0.57, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one is sourced from PubChem (CID 157066962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).