3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid

C14H21N3O5 — CID 122640252

IUPAC3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
SMILESCc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1N1CCOCC1
InChIInChI=1S/C14H21N3O5/c1-8(2)10(13(19)20)17-12(18)11(9(3)15-14(17)21)16-4-6-22-7-5-16/h8,10H,4-7H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyJOFAWDLDLUYQJL-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.04
Rot. Bonds4

About 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid

3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid (PubChem CID 122640252) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
PubChem CID122640252
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
SMILESCc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1N1CCOCC1
InChIInChI=1S/C14H21N3O5/c1-8(2)10(13(19)20)17-12(18)11(9(3)15-14(17)21)16-4-6-22-7-5-16/h8,10H,4-7H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyJOFAWDLDLUYQJL-UHFFFAOYSA-N
XLogP-0.04
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid (CID 122640252) is 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid is Cc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1N1CCOCC1.
What is the InChIKey of 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
The InChIKey is JOFAWDLDLUYQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-8(2)10(13(19)20)17-12(18)11(9(3)15-14(17)21)16-4-6-22-7-5-16/h8,10H,4-7H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid has a molecular weight of 311.34 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 122640252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).