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

C12H17N3O4 — CID 137013002

IUPAC4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
SMILESCOC(CNc1cc(=O)[nH]c(C2CC2)n1)CC(=O)O
InChIInChI=1S/C12H17N3O4/c1-19-8(4-11(17)18)6-13-9-5-10(16)15-12(14-9)7-2-3-7/h5,7-8H,2-4,6H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyWDDQANYHCNFSRS-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.55
Rot. Bonds7

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

4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid (PubChem CID 137013002) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
PubChem CID137013002
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid
SMILESCOC(CNc1cc(=O)[nH]c(C2CC2)n1)CC(=O)O
InChIInChI=1S/C12H17N3O4/c1-19-8(4-11(17)18)6-13-9-5-10(16)15-12(14-9)7-2-3-7/h5,7-8H,2-4,6H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyWDDQANYHCNFSRS-UHFFFAOYSA-N
XLogP0.55
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid (CID 137013002) is 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid is COC(CNc1cc(=O)[nH]c(C2CC2)n1)CC(=O)O.
What is the InChIKey of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
The InChIKey is WDDQANYHCNFSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-19-8(4-11(17)18)6-13-9-5-10(16)15-12(14-9)7-2-3-7/h5,7-8H,2-4,6H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid?
4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 137013002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).