2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

C13H16N4O3 — CID 64529943

IUPAC2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(Cc2ncc[nH]2)c(C)c1C(C)C(=O)O
InChIInChI=1S/C13H16N4O3/c1-7(12(18)19)11-8(2)16-13(20)17(9(11)3)6-10-14-4-5-15-10/h4-5,7H,6H2,1-3H3,(H,14,15)(H,18,19)
InChIKeyJUHLAMHMFSHIHQ-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.82
Rot. Bonds4

About 2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 64529943) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID64529943
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(Cc2ncc[nH]2)c(C)c1C(C)C(=O)O
InChIInChI=1S/C13H16N4O3/c1-7(12(18)19)11-8(2)16-13(20)17(9(11)3)6-10-14-4-5-15-10/h4-5,7H,6H2,1-3H3,(H,14,15)(H,18,19)
InChIKeyJUHLAMHMFSHIHQ-UHFFFAOYSA-N
XLogP0.82
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (CID 64529943) is 2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(Cc2ncc[nH]2)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is JUHLAMHMFSHIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-7(12(18)19)11-8(2)16-13(20)17(9(11)3)6-10-14-4-5-15-10/h4-5,7H,6H2,1-3H3,(H,14,15)(H,18,19).
What are the key properties of 2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 276.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 64529943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).