ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane

C23H28N8O3 — CID 157389494

IUPACethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
SMILESC.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)NC(C)(C)C)c3)cc2[nH]1
InChIInChI=1S/C22H24N8O3.CH4/c1-5-33-21(32)28-20-26-15-10-13(9-14(17(15)27-20)18-23-7-6-8-24-18)30-11-16(25-12-30)19(31)29-22(2,3)4;/h6-12H,5H2,1-4H3,(H,29,31)(H2,26,27,28,32);1H4
InChIKeyBLVHSLPAYAEJNY-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.94
Rot. Bonds5

About ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane

ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane (PubChem CID 157389494) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane.

Molecular Properties

Compound Nameethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
PubChem CID157389494
Molecular FormulaC23H28N8O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Nameethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
SMILESC.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)NC(C)(C)C)c3)cc2[nH]1
InChIInChI=1S/C22H24N8O3.CH4/c1-5-33-21(32)28-20-26-15-10-13(9-14(17(15)27-20)18-23-7-6-8-24-18)30-11-16(25-12-30)19(31)29-22(2,3)4;/h6-12H,5H2,1-4H3,(H,29,31)(H2,26,27,28,32);1H4
InChIKeyBLVHSLPAYAEJNY-UHFFFAOYSA-N
XLogP3.94
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.94
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-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
The IUPAC name of ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane (CID 157389494) is ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane.
What is the SMILES notation for ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
The canonical SMILES for ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane is C.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)NC(C)(C)C)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
The InChIKey is BLVHSLPAYAEJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3.CH4/c1-5-33-21(32)28-20-26-15-10-13(9-14(17(15)27-20)18-23-7-6-8-24-18)30-11-16(25-12-30)19(31)29-22(2,3)4;/h6-12H,5H2,1-4H3,(H,29,31)(H2,26,27,28,32);1H4.
What are the key properties of ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane has a molecular weight of 464.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane is sourced from PubChem (CID 157389494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).