1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one

C36H42N8O2 — CID 161314603

IUPAC1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one
SMILESCN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)CCCN6CCCN7CCCN=C76)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C36H42N8O2/c1-42(2)17-6-22-46-28-13-15-30-32(24-28)41-35(39-30)26-10-8-25(9-11-26)34-38-29-14-12-27(23-31(29)40-34)33(45)7-3-18-43-20-5-21-44-19-4-16-37-36(43)44/h8-15,23-24H,3-7,16-22H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyVJIIESNMZYMDHT-UHFFFAOYSA-N
MW618.79 g/mol
LogP5.83
Rot. Bonds12

About 1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one

1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one (PubChem CID 161314603) has the molecular formula C36H42N8O2 and a molecular weight of 618.79 g/mol. Its IUPAC name is 1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one
PubChem CID161314603
Molecular FormulaC36H42N8O2
Molecular Weight618.79 g/mol
Exact Mass618.34
IUPAC Name1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one
SMILESCN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)CCCN6CCCN7CCCN=C76)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C36H42N8O2/c1-42(2)17-6-22-46-28-13-15-30-32(24-28)41-35(39-30)26-10-8-25(9-11-26)34-38-29-14-12-27(23-31(29)40-34)33(45)7-3-18-43-20-5-21-44-19-4-16-37-36(43)44/h8-15,23-24H,3-7,16-22H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyVJIIESNMZYMDHT-UHFFFAOYSA-N
XLogP5.83
TPSA105.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 138650020
N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 156663986
N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 138618299
4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide
CID 138649466
2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 11538128
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138649511
1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine
CID 138649250
2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone
CID 148607939
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 158905207
4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide
CID 138648896

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one?
The IUPAC name of 1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one (CID 161314603) is 1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one.
What is the SMILES notation for 1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one?
The canonical SMILES for 1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one is CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)CCCN6CCCN7CCCN=C76)cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one?
The InChIKey is VJIIESNMZYMDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O2/c1-42(2)17-6-22-46-28-13-15-30-32(24-28)41-35(39-30)26-10-8-25(9-11-26)34-38-29-14-12-27(23-31(29)40-34)33(45)7-3-18-43-20-5-21-44-19-4-16-37-36(43)44/h8-15,23-24H,3-7,16-22H2,1-2H3,(H,38,40)(H,39,41).
What are the key properties of 1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one?
1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one has a molecular weight of 618.79 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one is sourced from PubChem (CID 161314603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).