4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid

C15H17N3O3 — CID 136958553

IUPAC4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid
SMILESCCc1nc(N(C)Cc2ccc(C(=O)O)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3/c1-3-12-16-13(8-14(19)17-12)18(2)9-10-4-6-11(7-5-10)15(20)21/h4-8H,3,9H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyVWCNEOMLNDWGEQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.67
Rot. Bonds5

About 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid

4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid (PubChem CID 136958553) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid
PubChem CID136958553
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid
SMILESCCc1nc(N(C)Cc2ccc(C(=O)O)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3/c1-3-12-16-13(8-14(19)17-12)18(2)9-10-4-6-11(7-5-10)15(20)21/h4-8H,3,9H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyVWCNEOMLNDWGEQ-UHFFFAOYSA-N
XLogP1.67
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
CID 136958484
4-[[2-(aminomethyl)phenyl]methyl-methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136972739
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N-propan-2-ylacetamide
CID 137009371
4-[2-ethoxyethyl(methyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 137009852
2-ethyl-4-[(3-hydroxycyclobutyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136989602
2-ethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one
CID 136979820
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]acetic acid
CID 136958573
4-[(4-aminophenyl)methyl-cyclopropylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136979257
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanethioamide
CID 136973145
2-[benzyl(methyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43343644
4-[(3-amino-4-methylpentyl)-methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136989504
4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid
CID 64589145

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid (CID 136958553) is 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid is CCc1nc(N(C)Cc2ccc(C(=O)O)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid?
The InChIKey is VWCNEOMLNDWGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-12-16-13(8-14(19)17-12)18(2)9-10-4-6-11(7-5-10)15(20)21/h4-8H,3,9H2,1-2H3,(H,20,21)(H,16,17,19).
What are the key properties of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid?
4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 136958553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).