(4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile

C20H13BrClFN4O2 — CID 177201925

IUPAC(4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile
SMILESC[C@@H]1CC(=O)N=C2N(C)c3c(cc(Br)c(C(=O)c4cc(F)ccc4Cl)c3C#N)N21
InChIInChI=1S/C20H13BrClFN4O2/c1-9-5-16(28)25-20-26(2)18-12(8-24)17(13(21)7-15(18)27(9)20)19(29)11-6-10(23)3-4-14(11)22/h3-4,6-7,9H,5H2,1-2H3/t9-/m1/s1
InChIKeyYRWBRTKEUQZKJA-SECBINFHSA-N
MW475.71 g/mol
LogP4.28
Rot. Bonds2

About (4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile

(4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile (PubChem CID 177201925) has the molecular formula C20H13BrClFN4O2 and a molecular weight of 475.71 g/mol. Its IUPAC name is (4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile.

Molecular Properties

Compound Name(4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile
PubChem CID177201925
Molecular FormulaC20H13BrClFN4O2
Molecular Weight475.71 g/mol
Exact Mass473.99
IUPAC Name(4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile
SMILESC[C@@H]1CC(=O)N=C2N(C)c3c(cc(Br)c(C(=O)c4cc(F)ccc4Cl)c3C#N)N21
InChIInChI=1S/C20H13BrClFN4O2/c1-9-5-16(28)25-20-26(2)18-12(8-24)17(13(21)7-15(18)27(9)20)19(29)11-6-10(23)3-4-14(11)22/h3-4,6-7,9H,5H2,1-2H3/t9-/m1/s1
InChIKeyYRWBRTKEUQZKJA-SECBINFHSA-N
XLogP4.28
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.71
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile?
The IUPAC name of (4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile (CID 177201925) is (4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile.
What is the SMILES notation for (4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile?
The canonical SMILES for (4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile is C[C@@H]1CC(=O)N=C2N(C)c3c(cc(Br)c(C(=O)c4cc(F)ccc4Cl)c3C#N)N21.
What is the InChIKey of (4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile?
The InChIKey is YRWBRTKEUQZKJA-SECBINFHSA-N. The full InChI is InChI=1S/C20H13BrClFN4O2/c1-9-5-16(28)25-20-26(2)18-12(8-24)17(13(21)7-15(18)27(9)20)19(29)11-6-10(23)3-4-14(11)22/h3-4,6-7,9H,5H2,1-2H3/t9-/m1/s1.
What are the key properties of (4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile?
(4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile has a molecular weight of 475.71 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile is sourced from PubChem (CID 177201925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).