1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea

C25H27BrN4O — CID 66962438

IUPAC1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)NC(c1cccc(Br)c1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C25H27BrN4O/c26-21-10-4-7-18(15-21)24(30-25(31)29-22-11-2-1-3-12-22)23(19-8-5-13-27-16-19)20-9-6-14-28-17-20/h4-10,13-17,22-24H,1-3,11-12H2,(H2,29,30,31)
InChIKeyFORIVTSMDUKRHA-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.74
Rot. Bonds6

About 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea

1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea (PubChem CID 66962438) has the molecular formula C25H27BrN4O and a molecular weight of 479.42 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea
PubChem CID66962438
Molecular FormulaC25H27BrN4O
Molecular Weight479.42 g/mol
Exact Mass478.14
IUPAC Name1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)NC(c1cccc(Br)c1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C25H27BrN4O/c26-21-10-4-7-18(15-21)24(30-25(31)29-22-11-2-1-3-12-22)23(19-8-5-13-27-16-19)20-9-6-14-28-17-20/h4-10,13-17,22-24H,1-3,11-12H2,(H2,29,30,31)
InChIKeyFORIVTSMDUKRHA-UHFFFAOYSA-N
XLogP5.74
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea?
The IUPAC name of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea (CID 66962438) is 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea?
The canonical SMILES for 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea is O=C(NC1CCCCC1)NC(c1cccc(Br)c1)C(c1cccnc1)c1cccnc1.
What is the InChIKey of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea?
The InChIKey is FORIVTSMDUKRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O/c26-21-10-4-7-18(15-21)24(30-25(31)29-22-11-2-1-3-12-22)23(19-8-5-13-27-16-19)20-9-6-14-28-17-20/h4-10,13-17,22-24H,1-3,11-12H2,(H2,29,30,31).
What are the key properties of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea?
1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea has a molecular weight of 479.42 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea is sourced from PubChem (CID 66962438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).