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

C11H15N3O4 — CID 79792394

IUPAC2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccnc(C(=O)OC)n1)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-4-11(2,10(16)17)14-7-5-6-12-8(13-7)9(15)18-3/h5-6H,4H2,1-3H3,(H,16,17)(H,12,13,14)
InChIKeyHSZPKZFEYIVKRT-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.93
Rot. Bonds5

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

2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid (PubChem CID 79792394) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid
PubChem CID79792394
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccnc(C(=O)OC)n1)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-4-11(2,10(16)17)14-7-5-6-12-8(13-7)9(15)18-3/h5-6H,4H2,1-3H3,(H,16,17)(H,12,13,14)
InChIKeyHSZPKZFEYIVKRT-UHFFFAOYSA-N
XLogP0.93
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 89350640
methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate
CID 106254630
methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
CID 114149569
methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
methyl 4-(butan-2-ylamino)pyrimidine-2-carboxylate
CID 66287417
2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
CID 66284573
2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324453
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
CID 66288597
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 81066836
methyl 4-tert-butylpyrimidine-2-carboxylate
CID 116901231

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid (CID 79792394) is 2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid is CCC(C)(Nc1ccnc(C(=O)OC)n1)C(=O)O.
What is the InChIKey of 2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid?
The InChIKey is HSZPKZFEYIVKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-4-11(2,10(16)17)14-7-5-6-12-8(13-7)9(15)18-3/h5-6H,4H2,1-3H3,(H,16,17)(H,12,13,14).
What are the key properties of 2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid?
2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid has a molecular weight of 253.26 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79792394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).