1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone

C17H12ClN5O — CID 140883885

IUPAC1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone
SMILES[C-]#[N+]c1ccc2nc(-c3cnc(Cl)nc3C(C)=O)n(C3CC3)c2c1
InChIInChI=1S/C17H12ClN5O/c1-9(24)15-12(8-20-17(18)22-15)16-21-13-6-3-10(19-2)7-14(13)23(16)11-4-5-11/h3,6-8,11H,4-5H2,1H3
InChIKeyKMUUXGMJARKZDW-UHFFFAOYSA-N
MW337.77 g/mol
LogP4.23
Rot. Bonds3

About 1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone

1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone (PubChem CID 140883885) has the molecular formula C17H12ClN5O and a molecular weight of 337.77 g/mol. Its IUPAC name is 1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone
PubChem CID140883885
Molecular FormulaC17H12ClN5O
Molecular Weight337.77 g/mol
Exact Mass337.07
IUPAC Name1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone
SMILES[C-]#[N+]c1ccc2nc(-c3cnc(Cl)nc3C(C)=O)n(C3CC3)c2c1
InChIInChI=1S/C17H12ClN5O/c1-9(24)15-12(8-20-17(18)22-15)16-21-13-6-3-10(19-2)7-14(13)23(16)11-4-5-11/h3,6-8,11H,4-5H2,1H3
InChIKeyKMUUXGMJARKZDW-UHFFFAOYSA-N
XLogP4.23
TPSA65.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone (CID 140883885) is 1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone is [C-]#[N+]c1ccc2nc(-c3cnc(Cl)nc3C(C)=O)n(C3CC3)c2c1.
What is the InChIKey of 1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone?
The InChIKey is KMUUXGMJARKZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O/c1-9(24)15-12(8-20-17(18)22-15)16-21-13-6-3-10(19-2)7-14(13)23(16)11-4-5-11/h3,6-8,11H,4-5H2,1H3.
What are the key properties of 1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone?
1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone has a molecular weight of 337.77 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 140883885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).