N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide

C25H31BrN6O — CID 174354404

IUPACN-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide
SMILESCCCc1cc(C(C(=O)NCCc2ccc(Br)cc2)N2CCCCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C25H31BrN6O/c1-2-6-21-17-22(30-25(29-21)32-16-13-27-18-32)23(31-14-4-3-5-15-31)24(33)28-12-11-19-7-9-20(26)10-8-19/h7-10,13,16-18,23H,2-6,11-12,14-15H2,1H3,(H,28,33)
InChIKeyGVBACJNFTNREMX-UHFFFAOYSA-N
MW511.47 g/mol
LogP4.26
Rot. Bonds9

About N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide

N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide (PubChem CID 174354404) has the molecular formula C25H31BrN6O and a molecular weight of 511.47 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide
PubChem CID174354404
Molecular FormulaC25H31BrN6O
Molecular Weight511.47 g/mol
Exact Mass510.17
IUPAC NameN-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide
SMILESCCCc1cc(C(C(=O)NCCc2ccc(Br)cc2)N2CCCCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C25H31BrN6O/c1-2-6-21-17-22(30-25(29-21)32-16-13-27-18-32)23(31-14-4-3-5-15-31)24(33)28-12-11-19-7-9-20(26)10-8-19/h7-10,13,16-18,23H,2-6,11-12,14-15H2,1H3,(H,28,33)
InChIKeyGVBACJNFTNREMX-UHFFFAOYSA-N
XLogP4.26
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide (CID 174354404) is N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide is CCCc1cc(C(C(=O)NCCc2ccc(Br)cc2)N2CCCCC2)nc(-n2ccnc2)n1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide?
The InChIKey is GVBACJNFTNREMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN6O/c1-2-6-21-17-22(30-25(29-21)32-16-13-27-18-32)23(31-14-4-3-5-15-31)24(33)28-12-11-19-7-9-20(26)10-8-19/h7-10,13,16-18,23H,2-6,11-12,14-15H2,1H3,(H,28,33).
What are the key properties of N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide?
N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide has a molecular weight of 511.47 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-2-(2-imidazol-1-yl-6-propylpyrimidin-4-yl)-2-piperidin-1-ylacetamide is sourced from PubChem (CID 174354404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).