6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane

C17H20ClFN4 — CID 176685593

IUPAC6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane
SMILESCC.Cc1ncc(Cl)c(-c2cc(F)c3ncn(C(C)C)c3c2)n1
InChIInChI=1S/C15H14ClFN4.C2H6/c1-8(2)21-7-19-15-12(17)4-10(5-13(15)21)14-11(16)6-18-9(3)20-14;1-2/h4-8H,1-3H3;1-2H3
InChIKeyMYRWPJXRAOZAFP-UHFFFAOYSA-N
MW334.83 g/mol
LogP5.20
Rot. Bonds2

About 6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane

6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane (PubChem CID 176685593) has the molecular formula C17H20ClFN4 and a molecular weight of 334.83 g/mol. Its IUPAC name is 6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane.

Molecular Properties

Compound Name6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane
PubChem CID176685593
Molecular FormulaC17H20ClFN4
Molecular Weight334.83 g/mol
Exact Mass334.14
IUPAC Name6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane
SMILESCC.Cc1ncc(Cl)c(-c2cc(F)c3ncn(C(C)C)c3c2)n1
InChIInChI=1S/C15H14ClFN4.C2H6/c1-8(2)21-7-19-15-12(17)4-10(5-13(15)21)14-11(16)6-18-9(3)20-14;1-2/h4-8H,1-3H3;1-2H3
InChIKeyMYRWPJXRAOZAFP-UHFFFAOYSA-N
XLogP5.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.83
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane?
The IUPAC name of 6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane (CID 176685593) is 6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane.
What is the SMILES notation for 6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane?
The canonical SMILES for 6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane is CC.Cc1ncc(Cl)c(-c2cc(F)c3ncn(C(C)C)c3c2)n1.
What is the InChIKey of 6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane?
The InChIKey is MYRWPJXRAOZAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4.C2H6/c1-8(2)21-7-19-15-12(17)4-10(5-13(15)21)14-11(16)6-18-9(3)20-14;1-2/h4-8H,1-3H3;1-2H3.
What are the key properties of 6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane?
6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane has a molecular weight of 334.83 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methylpyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazole;ethane is sourced from PubChem (CID 176685593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).