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

C29H29N9O3 — CID 11455649

IUPACethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)N4CCN(Cc5ccccc5)CC4)c3)cc2[nH]1
InChIInChI=1S/C29H29N9O3/c1-2-41-29(40)35-28-33-23-16-21(15-22(25(23)34-28)26-30-9-6-10-31-26)38-18-24(32-19-38)27(39)37-13-11-36(12-14-37)17-20-7-4-3-5-8-20/h3-10,15-16,18-19H,2,11-14,17H2,1H3,(H2,33,34,35,40)
InChIKeyJXSARBHKAAIRQS-UHFFFAOYSA-N
MW551.61 g/mol
LogP3.73
Rot. Bonds7

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

ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 11455649) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID11455649
Molecular FormulaC29H29N9O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Nameethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)N4CCN(Cc5ccccc5)CC4)c3)cc2[nH]1
InChIInChI=1S/C29H29N9O3/c1-2-41-29(40)35-28-33-23-16-21(15-22(25(23)34-28)26-30-9-6-10-31-26)38-18-24(32-19-38)27(39)37-13-11-36(12-14-37)17-20-7-4-3-5-8-20/h3-10,15-16,18-19H,2,11-14,17H2,1H3,(H2,33,34,35,40)
InChIKeyJXSARBHKAAIRQS-UHFFFAOYSA-N
XLogP3.73
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 11455649) is ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)N4CCN(Cc5ccccc5)CC4)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is JXSARBHKAAIRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-2-41-29(40)35-28-33-23-16-21(15-22(25(23)34-28)26-30-9-6-10-31-26)38-18-24(32-19-38)27(39)37-13-11-36(12-14-37)17-20-7-4-3-5-8-20/h3-10,15-16,18-19H,2,11-14,17H2,1H3,(H2,33,34,35,40).
What are the key properties of ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 551.61 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11455649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).