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

C18H15N7O3 — CID 88894512

IUPACethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C=O)c3)cc2[nH]1
InChIInChI=1S/C18H15N7O3/c1-2-28-18(27)24-17-22-14-7-12(25-8-11(9-26)21-10-25)6-13(15(14)23-17)16-19-4-3-5-20-16/h3-10H,2H2,1H3,(H2,22,23,24,27)
InChIKeySZMCNMIWPJWNGO-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.59
Rot. Bonds5

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

ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 88894512) has the molecular formula C18H15N7O3 and a molecular weight of 377.36 g/mol. Its IUPAC name is ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID88894512
Molecular FormulaC18H15N7O3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Nameethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C=O)c3)cc2[nH]1
InChIInChI=1S/C18H15N7O3/c1-2-28-18(27)24-17-22-14-7-12(25-8-11(9-26)21-10-25)6-13(15(14)23-17)16-19-4-3-5-20-16/h3-10H,2H2,1H3,(H2,22,23,24,27)
InChIKeySZMCNMIWPJWNGO-UHFFFAOYSA-N
XLogP2.59
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 88894512) is ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C=O)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is SZMCNMIWPJWNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O3/c1-2-28-18(27)24-17-22-14-7-12(25-8-11(9-26)21-10-25)6-13(15(14)23-17)16-19-4-3-5-20-16/h3-10H,2H2,1H3,(H2,22,23,24,27).
What are the key properties of ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 377.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 88894512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).