N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine

C23H17ClN6 — CID 11704309

IUPACN-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine
SMILESClc1ccc(C2CC(Nc3nc4ccccc4[nH]3)=Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C23H17ClN6/c24-15-11-9-14(10-12-15)20-13-21(28-22-25-16-5-1-2-6-17(16)26-22)29-23-27-18-7-3-4-8-19(18)30(20)23/h1-12,20H,13H2,(H2,25,26,27,28,29)
InChIKeyBHZQACGMZFILHY-UHFFFAOYSA-N
MW412.88 g/mol
LogP5.70
Rot. Bonds2

About N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine

N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine (PubChem CID 11704309) has the molecular formula C23H17ClN6 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine
PubChem CID11704309
Molecular FormulaC23H17ClN6
Molecular Weight412.88 g/mol
Exact Mass412.12
IUPAC NameN-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine
SMILESClc1ccc(C2CC(Nc3nc4ccccc4[nH]3)=Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C23H17ClN6/c24-15-11-9-14(10-12-15)20-13-21(28-22-25-16-5-1-2-6-17(16)26-22)29-23-27-18-7-3-4-8-19(18)30(20)23/h1-12,20H,13H2,(H2,25,26,27,28,29)
InChIKeyBHZQACGMZFILHY-UHFFFAOYSA-N
XLogP5.70
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine?
The IUPAC name of N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine (CID 11704309) is N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine is Clc1ccc(C2CC(Nc3nc4ccccc4[nH]3)=Nc3nc4ccccc4n32)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine?
The InChIKey is BHZQACGMZFILHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6/c24-15-11-9-14(10-12-15)20-13-21(28-22-25-16-5-1-2-6-17(16)26-22)29-23-27-18-7-3-4-8-19(18)30(20)23/h1-12,20H,13H2,(H2,25,26,27,28,29).
What are the key properties of N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine?
N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine has a molecular weight of 412.88 g/mol, XLogP of 5.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-4-(4-chlorophenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 11704309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).