4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid

C11H15N3O4 — CID 81066836

IUPAC4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCOC(=O)c1nccc(NCC(C)CC(=O)O)n1
InChIInChI=1S/C11H15N3O4/c1-7(5-9(15)16)6-13-8-3-4-12-10(14-8)11(17)18-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyIHBHCDYICCCWTF-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.79
Rot. Bonds6

About 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid

4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 81066836) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID81066836
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCOC(=O)c1nccc(NCC(C)CC(=O)O)n1
InChIInChI=1S/C11H15N3O4/c1-7(5-9(15)16)6-13-8-3-4-12-10(14-8)11(17)18-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyIHBHCDYICCCWTF-UHFFFAOYSA-N
XLogP0.79
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-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

methyl 4-[(2-methyl-3-piperidin-1-ylpropyl)amino]pyrimidine-2-carboxylate
CID 66286242
methyl 4-(2,2-dicyclopropylethylamino)pyrimidine-2-carboxylate
CID 66285080
methyl 4-(butan-2-ylamino)pyrimidine-2-carboxylate
CID 66287417
methyl 4-(2-ethylhexylamino)pyrimidine-2-carboxylate
CID 107816442
methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
methyl 4-(1-methylsulfonylpropan-2-ylamino)pyrimidine-2-carboxylate
CID 66286282
methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate
CID 106012538
3-methyl-4-(pyridin-2-ylamino)butanoic acid
CID 115219759
2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 79792394
methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
CID 114149569
methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
CID 116644639
2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324453

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 81066836) is 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid is COC(=O)c1nccc(NCC(C)CC(=O)O)n1.
What is the InChIKey of 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is IHBHCDYICCCWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7(5-9(15)16)6-13-8-3-4-12-10(14-8)11(17)18-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid?
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 253.26 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81066836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).