ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

C21H20N8O3 — CID 11259007

IUPACethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C21H20N8O3/c1-2-32-21(31)28-20-26-15-9-13(8-14(17(15)27-20)18-22-6-3-7-23-18)29-10-16(24-11-29)19(30)25-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,25,30)(H2,26,27,28,31)
InChIKeyXORAKIZTMPBRHN-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.67
Rot. Bonds6

About ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 11259007) has the molecular formula C21H20N8O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID11259007
Molecular FormulaC21H20N8O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Nameethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C21H20N8O3/c1-2-32-21(31)28-20-26-15-9-13(8-14(17(15)27-20)18-22-6-3-7-23-18)29-10-16(24-11-29)19(30)25-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,25,30)(H2,26,27,28,31)
InChIKeyXORAKIZTMPBRHN-UHFFFAOYSA-N
XLogP2.67
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate with MolForge

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Related Compounds

3-[5-(1H-Imidazol-1-YL)-7-methyl-1H-benzimidazol-2-YL]-4-[(pyridin-2-ylmethyl)amino]pyridin-2(1H)-one
CID 135530418
N-(2-(n-isopropyl-N-methylamino)-1h-benzo[d]imidazol-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxamide
CID 9887476
N-cyclopropyl-1-{2-[(ethylcarbamoyl)amino]-6-fluoro-1H-1,3-benzodiazol-5-yl}-1H-imidazole-4-carboxamide
CID 21366124
1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4-(pyridin-2-yl)-1H-benzo[d]imidazol-2-yl)-3-ethylurea
CID 24971306
6-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide
CID 165415129
7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
CID 122505999
8-[(6-amino-1H-benzimidazol-2-yl)methyl]-7-benzyl-3-methylpurine-2,6-dione
CID 122506023
7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
CID 122506030
7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione
CID 122506031
7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione
CID 122508419
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-(2-(pyridin-2-yl)ethylamino)pyridin-2(1H)-one
CID 135681778
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-((S)-1-hydroxy-3-phenylpropan-2-ylamino)pyridin-2(1H)-one
CID 136117992

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 11259007) is ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is XORAKIZTMPBRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O3/c1-2-32-21(31)28-20-26-15-9-13(8-14(17(15)27-20)18-22-6-3-7-23-18)29-10-16(24-11-29)19(30)25-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,25,30)(H2,26,27,28,31).
What are the key properties of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 432.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11259007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).