N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide

C42H50N12O4 — CID 138649737

IUPACN-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NCCN4CCCN5CCCN=C54)cc3[nH]2)c(OC)cc1-c1nc2ccc(C(=O)NCCN3CCCN4CCCN=C43)cc2[nH]1
InChIInChI=1S/C42H50N12O4/c1-57-35-25-30(38-48-32-10-8-28(24-34(32)50-38)40(56)44-14-22-54-20-6-18-52-16-4-12-46-42(52)54)36(58-2)26-29(35)37-47-31-9-7-27(23-33(31)49-37)39(55)43-13-21-53-19-5-17-51-15-3-11-45-41(51)53/h7-10,23-26H,3-6,11-22H2,1-2H3,(H,43,55)(H,44,56)(H,47,49)(H,48,50)
InChIKeyDPVCZQKISMFJTA-UHFFFAOYSA-N
MW786.94 g/mol
LogP3.78
Rot. Bonds12

About N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide

N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 138649737) has the molecular formula C42H50N12O4 and a molecular weight of 786.94 g/mol. Its IUPAC name is N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide
PubChem CID138649737
Molecular FormulaC42H50N12O4
Molecular Weight786.94 g/mol
Exact Mass786.41
IUPAC NameN-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NCCN4CCCN5CCCN=C54)cc3[nH]2)c(OC)cc1-c1nc2ccc(C(=O)NCCN3CCCN4CCCN=C43)cc2[nH]1
InChIInChI=1S/C42H50N12O4/c1-57-35-25-30(38-48-32-10-8-28(24-34(32)50-38)40(56)44-14-22-54-20-6-18-52-16-4-12-46-42(52)54)36(58-2)26-29(35)37-47-31-9-7-27(23-33(31)49-37)39(55)43-13-21-53-19-5-17-51-15-3-11-45-41(51)53/h7-10,23-26H,3-6,11-22H2,1-2H3,(H,43,55)(H,44,56)(H,47,49)(H,48,50)
InChIKeyDPVCZQKISMFJTA-UHFFFAOYSA-N
XLogP3.78
TPSA171.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.94
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide (CID 138649737) is N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)NCCN4CCCN5CCCN=C54)cc3[nH]2)c(OC)cc1-c1nc2ccc(C(=O)NCCN3CCCN4CCCN=C43)cc2[nH]1.
What is the InChIKey of N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is DPVCZQKISMFJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N12O4/c1-57-35-25-30(38-48-32-10-8-28(24-34(32)50-38)40(56)44-14-22-54-20-6-18-52-16-4-12-46-42(52)54)36(58-2)26-29(35)37-47-31-9-7-27(23-33(31)49-37)39(55)43-13-21-53-19-5-17-51-15-3-11-45-41(51)53/h7-10,23-26H,3-6,11-22H2,1-2H3,(H,43,55)(H,44,56)(H,47,49)(H,48,50).
What are the key properties of N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide?
N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 786.94 g/mol, XLogP of 3.78, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethyl]-2-[4-[6-[2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)ethylcarbamoyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138649737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).