4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole

C16H19F2N3 — CID 103281447

IUPAC4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole
SMILESFc1cc(F)cc(C2CCN=C3NC4CCCCC4N32)c1
InChIInChI=1S/C16H19F2N3/c17-11-7-10(8-12(18)9-11)14-5-6-19-16-20-13-3-1-2-4-15(13)21(14)16/h7-9,13-15H,1-6H2,(H,19,20)
InChIKeyXAVHXGFFXGHDRH-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.98
Rot. Bonds1

About 4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole

4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole (PubChem CID 103281447) has the molecular formula C16H19F2N3 and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole
PubChem CID103281447
Molecular FormulaC16H19F2N3
Molecular Weight291.34 g/mol
Exact Mass291.15
IUPAC Name4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole
SMILESFc1cc(F)cc(C2CCN=C3NC4CCCCC4N32)c1
InChIInChI=1S/C16H19F2N3/c17-11-7-10(8-12(18)9-11)14-5-6-19-16-20-13-3-1-2-4-15(13)21(14)16/h7-9,13-15H,1-6H2,(H,19,20)
InChIKeyXAVHXGFFXGHDRH-UHFFFAOYSA-N
XLogP2.98
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole
CID 103281474
4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline
CID 103281455
4-thiophen-3-yl-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole
CID 103281456
7,9-difluoro-10-methyl-2,3,4,4a,5,10a-hexahydro-1H-phenazine
CID 84629106
3-(3,5-difluorophenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364310
2-(3-fluoro-5-methylphenyl)piperidine
CID 55297533
5-(3,5-difluorophenyl)-1-(4-fluorophenyl)-4,5-dihydroimidazol-2-amine
CID 106534625
3-(3,5-difluorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364200
3-(3,5-difluorophenyl)morpholine
CID 55271784
5-(3,5-difluorophenyl)-1'-(5-ethyl-1,4-dihydropyrimidin-2-yl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168761543
2-(3,5-difluorophenyl)cyclohexan-1-amine
CID 62801272
(3R)-3-(3,5-difluorophenyl)morpholine;hydrochloride
CID 171192618

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole (CID 103281447) is 4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole is Fc1cc(F)cc(C2CCN=C3NC4CCCCC4N32)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole?
The InChIKey is XAVHXGFFXGHDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3/c17-11-7-10(8-12(18)9-11)14-5-6-19-16-20-13-3-1-2-4-15(13)21(14)16/h7-9,13-15H,1-6H2,(H,19,20).
What are the key properties of 4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole?
4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole has a molecular weight of 291.34 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 103281447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).