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

C15H17N3O3 — CID 136958484

IUPAC4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
SMILESCCc1nc(NCCc2ccc(C(=O)O)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3/c1-2-12-17-13(9-14(19)18-12)16-8-7-10-3-5-11(6-4-10)15(20)21/h3-6,9H,2,7-8H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyDRJKKVJVXOKFPL-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.69
Rot. Bonds6

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

4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid (PubChem CID 136958484) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
PubChem CID136958484
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
SMILESCCc1nc(NCCc2ccc(C(=O)O)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3/c1-2-12-17-13(9-14(19)18-12)16-8-7-10-3-5-11(6-4-10)15(20)21/h3-6,9H,2,7-8H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyDRJKKVJVXOKFPL-UHFFFAOYSA-N
XLogP1.69
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid with MolForge

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Related Compounds

2-ethyl-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772464
6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4,4-dimethylhexanoic acid
CID 136959105
6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958362
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136974133
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid
CID 136958898
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl carbamate
CID 136976721
2-ethyl-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750490
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 136958715
4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzoic acid
CID 136958553
2-ethyl-4-[2-(1H-imidazol-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 137016687
2-ethyl-4-(4-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136902417
4-[[4-(aminomethyl)phenyl]methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136972721

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid (CID 136958484) is 4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid is CCc1nc(NCCc2ccc(C(=O)O)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
The InChIKey is DRJKKVJVXOKFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-12-17-13(9-14(19)18-12)16-8-7-10-3-5-11(6-4-10)15(20)21/h3-6,9H,2,7-8H2,1H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 136958484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).