6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one

C16H12ClN5O — CID 58111179

IUPAC6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one
SMILESCc1nc(C#Cc2ccnc(Cl)c2)cn1-c1cc(=O)n(C)cn1
InChIInChI=1S/C16H12ClN5O/c1-11-20-13(4-3-12-5-6-18-14(17)7-12)9-22(11)15-8-16(23)21(2)10-19-15/h5-10H,1-2H3
InChIKeyCBPMULRZTLXFBK-UHFFFAOYSA-N
MW325.76 g/mol
LogP1.72
Rot. Bonds1

About 6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one

6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one (PubChem CID 58111179) has the molecular formula C16H12ClN5O and a molecular weight of 325.76 g/mol. Its IUPAC name is 6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one
PubChem CID58111179
Molecular FormulaC16H12ClN5O
Molecular Weight325.76 g/mol
Exact Mass325.07
IUPAC Name6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one
SMILESCc1nc(C#Cc2ccnc(Cl)c2)cn1-c1cc(=O)n(C)cn1
InChIInChI=1S/C16H12ClN5O/c1-11-20-13(4-3-12-5-6-18-14(17)7-12)9-22(11)15-8-16(23)21(2)10-19-15/h5-10H,1-2H3
InChIKeyCBPMULRZTLXFBK-UHFFFAOYSA-N
XLogP1.72
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-methylpyridazin-3-one
CID 58111197
2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]pyrazine
CID 11770899
2-chloro-4-[2-[1-(6-fluoro-2-pyridinyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86649882
4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine
CID 11740009
2-chloro-4-[2-[1-(3-chloro-4-fluorophenyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86595317
2-chloro-4-[2-[1-(3-fluoro-4-methylphenyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86595315
2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine
CID 86649883
2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine
CID 86649881
4-chloro-2-[2-methyl-4-[2-(2-methyl-4-pyridinyl)ethynyl]imidazol-1-yl]pyrimidine
CID 10244859
4-[2-(1,2-dimethylimidazol-4-yl)ethynyl]-2-methylpyridine
CID 11148529
3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile
CID 11185605
2-methyl-4-[2-[2-methyl-1-(5-piperidin-1-yl-3-pyridinyl)imidazol-4-yl]ethynyl]pyridine
CID 10450985

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one (CID 58111179) is 6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one is Cc1nc(C#Cc2ccnc(Cl)c2)cn1-c1cc(=O)n(C)cn1.
What is the InChIKey of 6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one?
The InChIKey is CBPMULRZTLXFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O/c1-11-20-13(4-3-12-5-6-18-14(17)7-12)9-22(11)15-8-16(23)21(2)10-19-15/h5-10H,1-2H3.
What are the key properties of 6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one?
6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one has a molecular weight of 325.76 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 58111179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).