1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol

C18H16Cl3N3O — CID 68777388

IUPAC1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol
SMILESCC(O)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3N3O/c1-10(25)12-4-5-13(20)16-17(12)24-8-2-7-23(18(24)22-16)15-6-3-11(19)9-14(15)21/h3-6,9-10,25H,2,7-8H2,1H3
InChIKeySMSNBFIKPQFQML-UHFFFAOYSA-N
MW396.71 g/mol
LogP5.59
Rot. Bonds2

About 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol

1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol (PubChem CID 68777388) has the molecular formula C18H16Cl3N3O and a molecular weight of 396.71 g/mol. Its IUPAC name is 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol.

Molecular Properties

Compound Name1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol
PubChem CID68777388
Molecular FormulaC18H16Cl3N3O
Molecular Weight396.71 g/mol
Exact Mass395.04
IUPAC Name1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol
SMILESCC(O)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3N3O/c1-10(25)12-4-5-13(20)16-17(12)24-8-2-7-23(18(24)22-16)15-6-3-11(19)9-14(15)21/h3-6,9-10,25H,2,7-8H2,1H3
InChIKeySMSNBFIKPQFQML-UHFFFAOYSA-N
XLogP5.59
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.71
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]-N-ethoxypropan-1-imine
CID 76605150
1-[7-(2,4-dichlorophenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]ethanol
CID 59811519
CID 161472503
CID 161472503
9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole
CID 68737890
9-chloro-1-(2-cyclopropyl-4,6-dimethylpyrimidin-5-yl)-6-[1-(difluoromethoxy)-2-fluoro-2-methylpropyl]-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole
CID 143837563
(1S)-1-[3-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol
CID 78939334
1-(2,4-dichlorophenyl)-2-methylpyrazolidine
CID 59602826
(1R)-1-[3-chloro-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanol
CID 78941205
9-(3,5-dichlorophenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72696144
7-(2,4-dichlorophenyl)-2-methyl-1,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-3-one
CID 22136290
6-(5-chloro-2-methylphenyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4891443
7-(2,4-dichlorophenyl)-4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 10199452

Frequently Asked Questions

What is the IUPAC name of 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol?
The IUPAC name of 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol (CID 68777388) is 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol.
What is the SMILES notation for 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol?
The canonical SMILES for 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol is CC(O)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol?
The InChIKey is SMSNBFIKPQFQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O/c1-10(25)12-4-5-13(20)16-17(12)24-8-2-7-23(18(24)22-16)15-6-3-11(19)9-14(15)21/h3-6,9-10,25H,2,7-8H2,1H3.
What are the key properties of 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol?
1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol has a molecular weight of 396.71 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-chloro-1-(2,4-dichlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-6-yl]ethanol is sourced from PubChem (CID 68777388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).