4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid

C11H17N3O4 — CID 137013003

IUPAC4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
SMILESCCc1nc(NCC(CC(=O)O)OC)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O4/c1-3-8-13-9(5-10(15)14-8)12-6-7(18-2)4-11(16)17/h5,7H,3-4,6H2,1-2H3,(H,16,17)(H2,12,13,14,15)
InChIKeyCCZYCGBCCKZJEQ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.23
Rot. Bonds7

About 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid

4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid (PubChem CID 137013003) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
PubChem CID137013003
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
SMILESCCc1nc(NCC(CC(=O)O)OC)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O4/c1-3-8-13-9(5-10(15)14-8)12-6-7(18-2)4-11(16)17/h5,7H,3-4,6H2,1-2H3,(H,16,17)(H2,12,13,14,15)
InChIKeyCCZYCGBCCKZJEQ-UHFFFAOYSA-N
XLogP0.23
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid (CID 137013003) is 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid is CCc1nc(NCC(CC(=O)O)OC)cc(=O)[nH]1.
What is the InChIKey of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
The InChIKey is CCZYCGBCCKZJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-3-8-13-9(5-10(15)14-8)12-6-7(18-2)4-11(16)17/h5,7H,3-4,6H2,1-2H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 137013003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).