3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid

C15H15N3O3 — CID 136958545

IUPAC3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(=O)[nH]c(C3CC3)n2)c1
InChIInChI=1S/C15H15N3O3/c19-13-7-12(17-14(18-13)10-4-5-10)16-8-9-2-1-3-11(6-9)15(20)21/h1-3,6-7,10H,4-5,8H2,(H,20,21)(H2,16,17,18,19)
InChIKeyBTGIOOFQQVELIQ-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.96
Rot. Bonds5

About 3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid

3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 136958545) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID136958545
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(=O)[nH]c(C3CC3)n2)c1
InChIInChI=1S/C15H15N3O3/c19-13-7-12(17-14(18-13)10-4-5-10)16-8-9-2-1-3-11(6-9)15(20)21/h1-3,6-7,10H,4-5,8H2,(H,20,21)(H2,16,17,18,19)
InChIKeyBTGIOOFQQVELIQ-UHFFFAOYSA-N
XLogP1.96
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid (CID 136958545) is 3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2cc(=O)[nH]c(C3CC3)n2)c1.
What is the InChIKey of 3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is BTGIOOFQQVELIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-13-7-12(17-14(18-13)10-4-5-10)16-8-9-2-1-3-11(6-9)15(20)21/h1-3,6-7,10H,4-5,8H2,(H,20,21)(H2,16,17,18,19).
What are the key properties of 3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid?
3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 136958545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).