2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid

C10H14ClN3O2 — CID 121204763

IUPAC2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCc1nc(Cl)cc(NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C10H14ClN3O2/c1-5(2)9(10(15)16)14-8-4-7(11)12-6(3)13-8/h4-5,9H,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyNAASOXVWKCGOFZ-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.96
Rot. Bonds4

About 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid

2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 121204763) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID121204763
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCc1nc(Cl)cc(NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C10H14ClN3O2/c1-5(2)9(10(15)16)14-8-4-7(11)12-6(3)13-8/h4-5,9H,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyNAASOXVWKCGOFZ-UHFFFAOYSA-N
XLogP1.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]-3-methylbutanamide
CID 106347615
methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80953741
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid
CID 114176382
(2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 122050450
N-[(2S)-butan-2-yl]-6-chloro-2-methylpyrimidin-4-amine
CID 94454151
6-chloro-2-methyl-N-pent-4-yn-2-ylpyrimidin-4-amine
CID 103705061
2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 112689350
2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methoxypropanamide
CID 71908396
(2R)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methoxypropanamide
CID 97073917
(2S)-2-[(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 122049696
6-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrimidin-4-amine
CID 103946658
6-chloro-N-[1-(2-chlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 55080193

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 121204763) is 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid is Cc1nc(Cl)cc(NC(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is NAASOXVWKCGOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-5(2)9(10(15)16)14-8-4-7(11)12-6(3)13-8/h4-5,9H,1-3H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 243.69 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 121204763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).