(2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

C22H17BrFN3 — CID 136800866

IUPAC(2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESFc1ccccc1[C@@H]1C[C@@H](c2ccc(Br)cc2)Nc2nc3ccccc3n21
InChIInChI=1S/C22H17BrFN3/c23-15-11-9-14(10-12-15)19-13-21(16-5-1-2-6-17(16)24)27-20-8-4-3-7-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21-/m0/s1
InChIKeySYBBVXWKLQAOTA-FPOVZHCZSA-N
MW422.30 g/mol
LogP6.08
Rot. Bonds2

About (2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

(2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136800866) has the molecular formula C22H17BrFN3 and a molecular weight of 422.30 g/mol. Its IUPAC name is (2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID136800866
Molecular FormulaC22H17BrFN3
Molecular Weight422.30 g/mol
Exact Mass421.06
IUPAC Name(2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESFc1ccccc1[C@@H]1C[C@@H](c2ccc(Br)cc2)Nc2nc3ccccc3n21
InChIInChI=1S/C22H17BrFN3/c23-15-11-9-14(10-12-15)19-13-21(16-5-1-2-6-17(16)24)27-20-8-4-3-7-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21-/m0/s1
InChIKeySYBBVXWKLQAOTA-FPOVZHCZSA-N
XLogP6.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136762215
4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3847771
(2S,4S)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800891
(2R,4R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800899
2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3751151
(2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743034
2-(4-fluorophenyl)-4-(2-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3769694
(2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800733
(2R,4R)-2-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671395
(2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136742986
(2R,4S)-4-(2-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671420
(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743028

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136800866) is (2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is Fc1ccccc1[C@@H]1C[C@@H](c2ccc(Br)cc2)Nc2nc3ccccc3n21.
What is the InChIKey of (2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is SYBBVXWKLQAOTA-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H17BrFN3/c23-15-11-9-14(10-12-15)19-13-21(16-5-1-2-6-17(16)24)27-20-8-4-3-7-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21-/m0/s1.
What are the key properties of (2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
(2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 422.30 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136800866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).