3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

C14H18N4O2 — CID 82901762

IUPAC3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(-c2cncn2C)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C14H18N4O2/c1-8(14(19)20)5-11-9(2)16-13(17-10(11)3)12-6-15-7-18(12)4/h6-8H,5H2,1-4H3,(H,19,20)
InChIKeyVLKSXMJWGJWGDH-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.76
Rot. Bonds4

About 3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 82901762) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID82901762
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(-c2cncn2C)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C14H18N4O2/c1-8(14(19)20)5-11-9(2)16-13(17-10(11)3)12-6-15-7-18(12)4/h6-8H,5H2,1-4H3,(H,19,20)
InChIKeyVLKSXMJWGJWGDH-UHFFFAOYSA-N
XLogP1.76
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid (CID 82901762) is 3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(-c2cncn2C)nc(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is VLKSXMJWGJWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-8(14(19)20)5-11-9(2)16-13(17-10(11)3)12-6-15-7-18(12)4/h6-8H,5H2,1-4H3,(H,19,20).
What are the key properties of 3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid?
3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 82901762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).