4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile

C17H12ClN5 — CID 135522101

IUPAC4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESN#CC1=C(N)n2c(nc3ccccc32)NC1c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)23-14-4-2-1-3-13(14)21-17(23)22-15/h1-8,15H,20H2,(H,21,22)
InChIKeyMCEREHDEVFUTFS-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.51
Rot. Bonds1

About 4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile

4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile (PubChem CID 135522101) has the molecular formula C17H12ClN5 and a molecular weight of 321.77 g/mol. Its IUPAC name is 4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
PubChem CID135522101
Molecular FormulaC17H12ClN5
Molecular Weight321.77 g/mol
Exact Mass321.08
IUPAC Name4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESN#CC1=C(N)n2c(nc3ccccc32)NC1c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)23-14-4-2-1-3-13(14)21-17(23)22-15/h1-8,15H,20H2,(H,21,22)
InChIKeyMCEREHDEVFUTFS-UHFFFAOYSA-N
XLogP3.51
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-(2-bromophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135646740
7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135646331
12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one
CID 137175909
(4R)-4-(4-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 901239
(2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135930034
2-(4-chlorophenyl)-4-(4-methylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole
CID 138979214
7-amino-5-phenyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135487451
(4S)-2-amino-4-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 1405552
5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 136694946
(2R,4R)-2-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671395
7-amino-5-(4-fluorophenyl)-2-pyridin-3-yl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 155810346
(2R,4R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800899

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The IUPAC name of 4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile (CID 135522101) is 4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile.
What is the SMILES notation for 4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The canonical SMILES for 4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile is N#CC1=C(N)n2c(nc3ccccc32)NC1c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The InChIKey is MCEREHDEVFUTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)23-14-4-2-1-3-13(14)21-17(23)22-15/h1-8,15H,20H2,(H,21,22).
What are the key properties of 4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile has a molecular weight of 321.77 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile is sourced from PubChem (CID 135522101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).