1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole

C17H13F2N5 — CID 140883877

IUPAC1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cncnc3C(C)(F)F)n(C3CC3)c2c1
InChIInChI=1S/C17H13F2N5/c1-17(18,19)15-12(8-21-9-22-15)16-23-13-6-3-10(20-2)7-14(13)24(16)11-4-5-11/h3,6-9,11H,4-5H2,1H3
InChIKeyQSNGFDVKGKSBFV-UHFFFAOYSA-N
MW325.32 g/mol
LogP4.49
Rot. Bonds3

About 1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole

1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole (PubChem CID 140883877) has the molecular formula C17H13F2N5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole
PubChem CID140883877
Molecular FormulaC17H13F2N5
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cncnc3C(C)(F)F)n(C3CC3)c2c1
InChIInChI=1S/C17H13F2N5/c1-17(18,19)15-12(8-21-9-22-15)16-23-13-6-3-10(20-2)7-14(13)24(16)11-4-5-11/h3,6-9,11H,4-5H2,1H3
InChIKeyQSNGFDVKGKSBFV-UHFFFAOYSA-N
XLogP4.49
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole?
The IUPAC name of 1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole (CID 140883877) is 1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole.
What is the SMILES notation for 1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole?
The canonical SMILES for 1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole is [C-]#[N+]c1ccc2nc(-c3cncnc3C(C)(F)F)n(C3CC3)c2c1.
What is the InChIKey of 1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole?
The InChIKey is QSNGFDVKGKSBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5/c1-17(18,19)15-12(8-21-9-22-15)16-23-13-6-3-10(20-2)7-14(13)24(16)11-4-5-11/h3,6-9,11H,4-5H2,1H3.
What are the key properties of 1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole?
1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole has a molecular weight of 325.32 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole is sourced from PubChem (CID 140883877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).