1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea

C15H16BrN3O — CID 47198386

IUPAC1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
SMILESCc1cc(Br)ccc1NC(=O)NC(C)c1ccncc1
InChIInChI=1S/C15H16BrN3O/c1-10-9-13(16)3-4-14(10)19-15(20)18-11(2)12-5-7-17-8-6-12/h3-9,11H,1-2H3,(H2,18,19,20)
InChIKeyJQHSTWZRPNRABK-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.04
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea

1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea (PubChem CID 47198386) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
PubChem CID47198386
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
SMILESCc1cc(Br)ccc1NC(=O)NC(C)c1ccncc1
InChIInChI=1S/C15H16BrN3O/c1-10-9-13(16)3-4-14(10)19-15(20)18-11(2)12-5-7-17-8-6-12/h3-9,11H,1-2H3,(H2,18,19,20)
InChIKeyJQHSTWZRPNRABK-UHFFFAOYSA-N
XLogP4.04
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea (CID 47198386) is 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea is Cc1cc(Br)ccc1NC(=O)NC(C)c1ccncc1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea?
The InChIKey is JQHSTWZRPNRABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-10-9-13(16)3-4-14(10)19-15(20)18-11(2)12-5-7-17-8-6-12/h3-9,11H,1-2H3,(H2,18,19,20).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea?
1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea has a molecular weight of 334.22 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-4-ylethyl)urea is sourced from PubChem (CID 47198386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).