4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid

C12H12N4O3 — CID 137015943

IUPAC4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1nc[nH]c(=O)c1N
InChIInChI=1S/C12H12N4O3/c1-16(10-9(13)11(17)15-6-14-10)8-4-2-7(3-5-8)12(18)19/h2-6H,13H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyRCTASQHREBWCOQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.82
Rot. Bonds3

About 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid

4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid (PubChem CID 137015943) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid
PubChem CID137015943
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1nc[nH]c(=O)c1N
InChIInChI=1S/C12H12N4O3/c1-16(10-9(13)11(17)15-6-14-10)8-4-2-7(3-5-8)12(18)19/h2-6H,13H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyRCTASQHREBWCOQ-UHFFFAOYSA-N
XLogP0.82
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid?
The IUPAC name of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid (CID 137015943) is 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid is CN(c1ccc(C(=O)O)cc1)c1nc[nH]c(=O)c1N.
What is the InChIKey of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid?
The InChIKey is RCTASQHREBWCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-16(10-9(13)11(17)15-6-14-10)8-4-2-7(3-5-8)12(18)19/h2-6H,13H2,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid?
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzoic acid is sourced from PubChem (CID 137015943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).