4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one

C12H14N4O — CID 14577657

IUPAC4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one
SMILESCC(=O)CCc1cncn1Cc1ncccn1
InChIInChI=1S/C12H14N4O/c1-10(17)3-4-11-7-13-9-16(11)8-12-14-5-2-6-15-12/h2,5-7,9H,3-4,8H2,1H3
InChIKeyZWDLBVXFLBVLJT-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.24
Rot. Bonds5

About 4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one

4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one (PubChem CID 14577657) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one
PubChem CID14577657
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one
SMILESCC(=O)CCc1cncn1Cc1ncccn1
InChIInChI=1S/C12H14N4O/c1-10(17)3-4-11-7-13-9-16(11)8-12-14-5-2-6-15-12/h2,5-7,9H,3-4,8H2,1H3
InChIKeyZWDLBVXFLBVLJT-UHFFFAOYSA-N
XLogP1.24
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one?
The IUPAC name of 4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one (CID 14577657) is 4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one.
What is the SMILES notation for 4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one?
The canonical SMILES for 4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one is CC(=O)CCc1cncn1Cc1ncccn1.
What is the InChIKey of 4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one?
The InChIKey is ZWDLBVXFLBVLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-10(17)3-4-11-7-13-9-16(11)8-12-14-5-2-6-15-12/h2,5-7,9H,3-4,8H2,1H3.
What are the key properties of 4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one?
4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one has a molecular weight of 230.27 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(pyrimidin-2-ylmethyl)imidazol-4-yl]butan-2-one is sourced from PubChem (CID 14577657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).