methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate

C12H12N4O3 — CID 135575665

IUPACmethyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc[nH]c(=O)c2N)cc1
InChIInChI=1S/C12H12N4O3/c1-19-12(18)7-2-4-8(5-3-7)16-10-9(13)11(17)15-6-14-10/h2-6H,13H2,1H3,(H2,14,15,16,17)
InChIKeyOXYAGNWQJMKFPC-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.88
Rot. Bonds3

About methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate

methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate (PubChem CID 135575665) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
PubChem CID135575665
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Namemethyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc[nH]c(=O)c2N)cc1
InChIInChI=1S/C12H12N4O3/c1-19-12(18)7-2-4-8(5-3-7)16-10-9(13)11(17)15-6-14-10/h2-6H,13H2,1H3,(H2,14,15,16,17)
InChIKeyOXYAGNWQJMKFPC-UHFFFAOYSA-N
XLogP0.88
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate 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

5-amino-4-(4-butylanilino)-1H-pyrimidin-6-one
CID 135709693
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
methyl 4-[(5-amino-3-methyl-2-pyridinyl)amino]benzoate
CID 82482908
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-diethylbenzenesulfonamide
CID 135568319
2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
CID 135585660
5-amino-4-(2-methoxyanilino)-1H-pyrimidin-6-one
CID 135568342
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate (CID 135575665) is methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2nc[nH]c(=O)c2N)cc1.
What is the InChIKey of methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate?
The InChIKey is OXYAGNWQJMKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-19-12(18)7-2-4-8(5-3-7)16-10-9(13)11(17)15-6-14-10/h2-6H,13H2,1H3,(H2,14,15,16,17).
What are the key properties of methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate?
methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate has a molecular weight of 260.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 135575665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).