(E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile

C15H17N3O — CID 122525907

IUPAC(E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile
SMILESCc1nccc(/C=C(\C#N)C(=O)C2CCCCC2)n1
InChIInChI=1S/C15H17N3O/c1-11-17-8-7-14(18-11)9-13(10-16)15(19)12-5-3-2-4-6-12/h7-9,12H,2-6H2,1H3/b13-9+
InChIKeyWAHMFFNCOXQOQS-UKTHLTGXSA-N
MW255.32 g/mol
LogP2.84
Rot. Bonds3

About (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile

(E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile (PubChem CID 122525907) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile
PubChem CID122525907
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name(E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile
SMILESCc1nccc(/C=C(\C#N)C(=O)C2CCCCC2)n1
InChIInChI=1S/C15H17N3O/c1-11-17-8-7-14(18-11)9-13(10-16)15(19)12-5-3-2-4-6-12/h7-9,12H,2-6H2,1H3/b13-9+
InChIKeyWAHMFFNCOXQOQS-UKTHLTGXSA-N
XLogP2.84
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile
CID 122526131
2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile
CID 123480991
(E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile
CID 122525967
(E)-2-cyclohexyl-N-ethyl-3-(2-methylpyrimidin-4-yl)prop-2-en-1-amine
CID 115530312
(E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile
CID 122526049
cycloheptyl-(2-methylpyrimidin-4-yl)methanone
CID 82931984
(E)-2-cyclohexyl-3-(2-methylpyrimidin-4-yl)-N-propylprop-2-en-1-amine
CID 115530315
(E)-3-(6-methyl-2-pyridinyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126375367
2-cyclohexyl-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529765
N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]cyclohexanecarboxamide
CID 146126539
(Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
CID 5458907
1-(2-methylpyrimidin-4-yl)piperidine-2-carboxamide
CID 110269417

Frequently Asked Questions

What is the IUPAC name of (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile (CID 122525907) is (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile is Cc1nccc(/C=C(\C#N)C(=O)C2CCCCC2)n1.
What is the InChIKey of (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile?
The InChIKey is WAHMFFNCOXQOQS-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H17N3O/c1-11-17-8-7-14(18-11)9-13(10-16)15(19)12-5-3-2-4-6-12/h7-9,12H,2-6H2,1H3/b13-9+.
What are the key properties of (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile?
(E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile has a molecular weight of 255.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile is sourced from PubChem (CID 122525907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).