3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid

C13H17N3O4 — CID 135968125

IUPAC3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid
SMILESCc1nc(C2CC2)[nH]c(=O)c1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H17N3O4/c1-7-10(13(20)16(2)6-5-9(17)18)12(19)15-11(14-7)8-3-4-8/h8H,3-6H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyCDLDCUXGILDDRB-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.50
Rot. Bonds5

About 3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid

3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid (PubChem CID 135968125) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid
PubChem CID135968125
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid
SMILESCc1nc(C2CC2)[nH]c(=O)c1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H17N3O4/c1-7-10(13(20)16(2)6-5-9(17)18)12(19)15-11(14-7)8-3-4-8/h8H,3-6H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyCDLDCUXGILDDRB-UHFFFAOYSA-N
XLogP0.50
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid (CID 135968125) is 3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid is Cc1nc(C2CC2)[nH]c(=O)c1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid?
The InChIKey is CDLDCUXGILDDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-10(13(20)16(2)6-5-9(17)18)12(19)15-11(14-7)8-3-4-8/h8H,3-6H2,1-2H3,(H,17,18)(H,14,15,19).
What are the key properties of 3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid?
3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 135968125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).