4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole

C17H21N3O — CID 136709714

IUPAC4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole
SMILESCOc1cccc(C2CCNc3nc4c(n32)CCCC4)c1
InChIInChI=1S/C17H21N3O/c1-21-13-6-4-5-12(11-13)15-9-10-18-17-19-14-7-2-3-8-16(14)20(15)17/h4-6,11,15H,2-3,7-10H2,1H3,(H,18,19)
InChIKeyCHDGGNKLYATQOW-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.18
Rot. Bonds2

About 4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole

4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole (PubChem CID 136709714) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole
PubChem CID136709714
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole
SMILESCOc1cccc(C2CCNc3nc4c(n32)CCCC4)c1
InChIInChI=1S/C17H21N3O/c1-21-13-6-4-5-12(11-13)15-9-10-18-17-19-14-7-2-3-8-16(14)20(15)17/h4-6,11,15H,2-3,7-10H2,1H3,(H,18,19)
InChIKeyCHDGGNKLYATQOW-UHFFFAOYSA-N
XLogP3.18
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-(3-methoxyphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743026
7-(3-methoxyphenyl)azepan-2-one
CID 12665502
5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3823657
7-(3-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 662744
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136664084
(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
2-(3-methoxyphenyl)piperidin-3-one;hydrochloride
CID 115044474
4-(5-methyloxolan-2-yl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole
CID 136709702
7-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137012178
1H-benzimidazol-2-yl-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 126451844
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 96580017

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole (CID 136709714) is 4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole is COc1cccc(C2CCNc3nc4c(n32)CCCC4)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole?
The InChIKey is CHDGGNKLYATQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-21-13-6-4-5-12(11-13)15-9-10-18-17-19-14-7-2-3-8-16(14)20(15)17/h4-6,11,15H,2-3,7-10H2,1H3,(H,18,19).
What are the key properties of 4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole?
4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole has a molecular weight of 283.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136709714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).