2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid

C13H19N3O4 — CID 66284573

IUPAC2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1cc(C)nc(C(=O)OC)n1)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-5-6-13(3,12(18)19)16-9-7-8(2)14-10(15-9)11(17)20-4/h7H,5-6H2,1-4H3,(H,18,19)(H,14,15,16)
InChIKeyJSNRIFCVOWRYGR-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.63
Rot. Bonds6

About 2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid

2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid (PubChem CID 66284573) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
PubChem CID66284573
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1cc(C)nc(C(=O)OC)n1)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-5-6-13(3,12(18)19)16-9-7-8(2)14-10(15-9)11(17)20-4/h7H,5-6H2,1-4H3,(H,18,19)(H,14,15,16)
InChIKeyJSNRIFCVOWRYGR-UHFFFAOYSA-N
XLogP1.63
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid (CID 66284573) is 2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid is CCCC(C)(Nc1cc(C)nc(C(=O)OC)n1)C(=O)O.
What is the InChIKey of 2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid?
The InChIKey is JSNRIFCVOWRYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-5-6-13(3,12(18)19)16-9-7-8(2)14-10(15-9)11(17)20-4/h7H,5-6H2,1-4H3,(H,18,19)(H,14,15,16).
What are the key properties of 2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid?
2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 66284573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).