4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid

C14H21N3O4 — CID 62041570

IUPAC4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C14H21N3O4/c1-8-10(9(2)16-13(21)15-8)7-11(18)17-14(3,4)6-5-12(19)20/h5-7H2,1-4H3,(H,17,18)(H,19,20)(H,15,16,21)
InChIKeyKHOMAGGDUJZBDK-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.69
Rot. Bonds6

About 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid

4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 62041570) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID62041570
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C14H21N3O4/c1-8-10(9(2)16-13(21)15-8)7-11(18)17-14(3,4)6-5-12(19)20/h5-7H2,1-4H3,(H,17,18)(H,19,20)(H,15,16,21)
InChIKeyKHOMAGGDUJZBDK-UHFFFAOYSA-N
XLogP0.69
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid (CID 62041570) is 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is KHOMAGGDUJZBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8-10(9(2)16-13(21)15-8)7-11(18)17-14(3,4)6-5-12(19)20/h5-7H2,1-4H3,(H,17,18)(H,19,20)(H,15,16,21).
What are the key properties of 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid?
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 62041570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).