2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile

C16H16ClN5 — CID 86614766

IUPAC2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile
SMILESCCN1c2ccccc2NC1C(C#N)c1nc(Cl)ncc1C
InChIInChI=1S/C16H16ClN5/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/h4-7,9,11,15,20H,3H2,1-2H3
InChIKeyXELYFPZWLRGHAL-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.32
Rot. Bonds3

About 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile

2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile (PubChem CID 86614766) has the molecular formula C16H16ClN5 and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile
PubChem CID86614766
Molecular FormulaC16H16ClN5
Molecular Weight313.79 g/mol
Exact Mass313.11
IUPAC Name2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile
SMILESCCN1c2ccccc2NC1C(C#N)c1nc(Cl)ncc1C
InChIInChI=1S/C16H16ClN5/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/h4-7,9,11,15,20H,3H2,1-2H3
InChIKeyXELYFPZWLRGHAL-UHFFFAOYSA-N
XLogP3.32
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile (CID 86614766) is 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile is CCN1c2ccccc2NC1C(C#N)c1nc(Cl)ncc1C.
What is the InChIKey of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile?
The InChIKey is XELYFPZWLRGHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5/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/h4-7,9,11,15,20H,3H2,1-2H3.
What are the key properties of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile?
2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile has a molecular weight of 313.79 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(3-ethyl-1,2-dihydrobenzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 86614766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).