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

C12H17N3O5 — CID 61243306

IUPAC2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-6-8(7(2)14-12(20)13-6)5-10(17)15-9(3-4-16)11(18)19/h9,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)(H,13,14,20)
InChIKeyVXWOUIBEYPIMON-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.12
Rot. Bonds6

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

2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 61243306) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID61243306
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-6-8(7(2)14-12(20)13-6)5-10(17)15-9(3-4-16)11(18)19/h9,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)(H,13,14,20)
InChIKeyVXWOUIBEYPIMON-UHFFFAOYSA-N
XLogP-1.12
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid (CID 61243306) is 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)NC(CCO)C(=O)O.
What is the InChIKey of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is VXWOUIBEYPIMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6-8(7(2)14-12(20)13-6)5-10(17)15-9(3-4-16)11(18)19/h9,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)(H,13,14,20).
What are the key properties of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid?
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61243306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).