2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid

C9H12ClN3O2 — CID 89350640

IUPAC2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccnc(Cl)n1)C(=O)O
InChIInChI=1S/C9H12ClN3O2/c1-3-9(2,7(14)15)13-6-4-5-11-8(10)12-6/h4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyQRQWXKKECZFAPU-UHFFFAOYSA-N
MW229.67 g/mol
LogP1.80
Rot. Bonds4

About 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid

2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid (PubChem CID 89350640) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid
PubChem CID89350640
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccnc(Cl)n1)C(=O)O
InChIInChI=1S/C9H12ClN3O2/c1-3-9(2,7(14)15)13-6-4-5-11-8(10)12-6/h4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyQRQWXKKECZFAPU-UHFFFAOYSA-N
XLogP1.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid 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

(2R)-2-methyl-2-[(2-methylpyrimidin-4-yl)amino]butanoic acid
CID 148752104
2-methyl-2-[(2-methylpyrimidin-4-yl)amino]butanoic acid
CID 79798017
2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 79792394
2-chloro-N-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-amine
CID 62344273
N-(2-chloropyrimidin-4-yl)-2-(ethylamino)-2-methylpropanamide
CID 116795036
3-[(2-chloropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 103761458
2-[(2-chloropyrimidin-4-yl)amino]-N-methylacetamide
CID 62341681
ethyl 2-[(2-chloropyrimidin-4-yl)amino]acetate
CID 62342073
2-[(6-cyano-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79798018
N-(2-chloropyrimidin-4-yl)-3-(methylamino)propanamide
CID 116795042
2-chloro-N-(2-chloropyrimidin-4-yl)acetamide
CID 116794848
N-(2-chloropyrimidin-4-yl)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 174484934

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid (CID 89350640) is 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid is CCC(C)(Nc1ccnc(Cl)n1)C(=O)O.
What is the InChIKey of 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid?
The InChIKey is QRQWXKKECZFAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-3-9(2,7(14)15)13-6-4-5-11-8(10)12-6/h4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid?
2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid has a molecular weight of 229.67 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 89350640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).