(2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile

C16H14ClN5 — CID 58955199

IUPAC(2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile
SMILESCCN1/C(=C(\C#N)c2nc(Cl)ncc2C)Nc2ccccc21
InChIInChI=1S/C16H14ClN5/c1-3-22-13-7-5-4-6-12(13)20-15(22)11(8-18)14-10(2)9-19-16(17)21-14/h4-7,9,20H,3H2,1-2H3/b15-11+
InChIKeyFVQUGHGTLWIOKO-RVDMUPIBSA-N
MW311.78 g/mol
LogP3.58
Rot. Bonds2

About (2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile

(2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile (PubChem CID 58955199) has the molecular formula C16H14ClN5 and a molecular weight of 311.78 g/mol. Its IUPAC name is (2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile
PubChem CID58955199
Molecular FormulaC16H14ClN5
Molecular Weight311.78 g/mol
Exact Mass311.09
IUPAC Name(2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile
SMILESCCN1/C(=C(\C#N)c2nc(Cl)ncc2C)Nc2ccccc21
InChIInChI=1S/C16H14ClN5/c1-3-22-13-7-5-4-6-12(13)20-15(22)11(8-18)14-10(2)9-19-16(17)21-14/h4-7,9,20H,3H2,1-2H3/b15-11+
InChIKeyFVQUGHGTLWIOKO-RVDMUPIBSA-N
XLogP3.58
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile (CID 58955199) is (2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile is CCN1/C(=C(\C#N)c2nc(Cl)ncc2C)Nc2ccccc21.
What is the InChIKey of (2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile?
The InChIKey is FVQUGHGTLWIOKO-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H14ClN5/c1-3-22-13-7-5-4-6-12(13)20-15(22)11(8-18)14-10(2)9-19-16(17)21-14/h4-7,9,20H,3H2,1-2H3/b15-11+.
What are the key properties of (2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile?
(2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile has a molecular weight of 311.78 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile is sourced from PubChem (CID 58955199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).