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

C20H19BrN4O — CID 66962980

IUPAC1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea
SMILESCNC(=O)NC(c1cccc(Br)c1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C20H19BrN4O/c1-22-20(26)25-19(14-5-2-8-17(21)11-14)18(15-6-3-9-23-12-15)16-7-4-10-24-13-16/h2-13,18-19H,1H3,(H2,22,25,26)
InChIKeyDRCHRIRMTVTCMP-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.04
Rot. Bonds5

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

1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea (PubChem CID 66962980) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea
PubChem CID66962980
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC Name1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea
SMILESCNC(=O)NC(c1cccc(Br)c1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C20H19BrN4O/c1-22-20(26)25-19(14-5-2-8-17(21)11-14)18(15-6-3-9-23-12-15)16-7-4-10-24-13-16/h2-13,18-19H,1H3,(H2,22,25,26)
InChIKeyDRCHRIRMTVTCMP-UHFFFAOYSA-N
XLogP4.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.04
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-methylurea?
The IUPAC name of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea (CID 66962980) is 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea?
The canonical SMILES for 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea is CNC(=O)NC(c1cccc(Br)c1)C(c1cccnc1)c1cccnc1.
What is the InChIKey of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea?
The InChIKey is DRCHRIRMTVTCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O/c1-22-20(26)25-19(14-5-2-8-17(21)11-14)18(15-6-3-9-23-12-15)16-7-4-10-24-13-16/h2-13,18-19H,1H3,(H2,22,25,26).
What are the key properties of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea?
1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea has a molecular weight of 411.30 g/mol, XLogP of 4.04, 5 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-methylurea is sourced from PubChem (CID 66962980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).