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

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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).