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

C14H10ClN5 — CID 90750437

IUPAC2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile
SMILESCc1cnc(Cl)nc1C(C#N)=C1Nc2ccccc2N1
InChIInChI=1S/C14H10ClN5/c1-8-7-17-14(15)20-12(8)9(6-16)13-18-10-4-2-3-5-11(10)19-13/h2-5,7,18-19H,1H3
InChIKeyHQTPOPANUWBDHD-UHFFFAOYSA-N
MW283.72 g/mol
LogP3.17
Rot. Bonds1

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

2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile (PubChem CID 90750437) has the molecular formula C14H10ClN5 and a molecular weight of 283.72 g/mol. Its IUPAC name is 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile
PubChem CID90750437
Molecular FormulaC14H10ClN5
Molecular Weight283.72 g/mol
Exact Mass283.06
IUPAC Name2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile
SMILESCc1cnc(Cl)nc1C(C#N)=C1Nc2ccccc2N1
InChIInChI=1S/C14H10ClN5/c1-8-7-17-14(15)20-12(8)9(6-16)13-18-10-4-2-3-5-11(10)19-13/h2-5,7,18-19H,1H3
InChIKeyHQTPOPANUWBDHD-UHFFFAOYSA-N
XLogP3.17
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 53.17
H-Bond Donors ≤ 52
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 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile?
The IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile (CID 90750437) is 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile.
What is the SMILES notation for 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile?
The canonical SMILES for 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile is Cc1cnc(Cl)nc1C(C#N)=C1Nc2ccccc2N1.
What is the InChIKey of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile?
The InChIKey is HQTPOPANUWBDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5/c1-8-7-17-14(15)20-12(8)9(6-16)13-18-10-4-2-3-5-11(10)19-13/h2-5,7,18-19H,1H3.
What are the key properties of 2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile?
2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile has a molecular weight of 283.72 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 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-(1,3-dihydrobenzimidazol-2-ylidene)acetonitrile is sourced from PubChem (CID 90750437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).