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

C17H12ClN5 — CID 3811242

IUPAC2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESN#CC1=C(N)Nc2nc3ccccc3n2C1c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)22-17-21-13-3-1-2-4-14(13)23(15)17/h1-8,15H,20H2,(H,21,22)
InChIKeyPKSICNCDUOITAL-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.40
Rot. Bonds1

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

2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile (PubChem CID 3811242) has the molecular formula C17H12ClN5 and a molecular weight of 321.77 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
PubChem CID3811242
Molecular FormulaC17H12ClN5
Molecular Weight321.77 g/mol
Exact Mass321.08
IUPAC Name2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESN#CC1=C(N)Nc2nc3ccccc3n2C1c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)22-17-21-13-3-1-2-4-14(13)23(15)17/h1-8,15H,20H2,(H,21,22)
InChIKeyPKSICNCDUOITAL-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile (CID 3811242) is 2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile is N#CC1=C(N)Nc2nc3ccccc3n2C1c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
The InChIKey is PKSICNCDUOITAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)22-17-21-13-3-1-2-4-14(13)23(15)17/h1-8,15H,20H2,(H,21,22).
What are the key properties of 2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile?
2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile has a molecular weight of 321.77 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile is sourced from PubChem (CID 3811242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).