ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate

C16H19N7O2 — CID 21366076

IUPACethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(-c3cnc(NCCN)nc3)cc2[nH]1
InChIInChI=1S/C16H19N7O2/c1-2-25-16(24)23-15-21-12-4-3-10(7-13(12)22-15)11-8-19-14(20-9-11)18-6-5-17/h3-4,7-9H,2,5-6,17H2,1H3,(H,18,19,20)(H2,21,22,23,24)
InChIKeyQAHMEKYQACDLRR-UHFFFAOYSA-N
MW341.38 g/mol
LogP1.96
Rot. Bonds6

About ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 21366076) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID21366076
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Nameethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(-c3cnc(NCCN)nc3)cc2[nH]1
InChIInChI=1S/C16H19N7O2/c1-2-25-16(24)23-15-21-12-4-3-10(7-13(12)22-15)11-8-19-14(20-9-11)18-6-5-17/h3-4,7-9H,2,5-6,17H2,1H3,(H,18,19,20)(H2,21,22,23,24)
InChIKeyQAHMEKYQACDLRR-UHFFFAOYSA-N
XLogP1.96
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate (CID 21366076) is ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(-c3cnc(NCCN)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is QAHMEKYQACDLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-2-25-16(24)23-15-21-12-4-3-10(7-13(12)22-15)11-8-19-14(20-9-11)18-6-5-17/h3-4,7-9H,2,5-6,17H2,1H3,(H,18,19,20)(H2,21,22,23,24).
What are the key properties of ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 341.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 21366076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).