1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea

C13H12ClN3O — CID 853195

IUPAC1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCc1ccccn1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O/c14-10-4-6-11(7-5-10)17-13(18)16-9-12-3-1-2-8-15-12/h1-8H,9H2,(H2,16,17,18)
InChIKeyWLSDCAIMGPHSLC-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.06
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea

1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea (PubChem CID 853195) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea
PubChem CID853195
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCc1ccccn1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O/c14-10-4-6-11(7-5-10)17-13(18)16-9-12-3-1-2-8-15-12/h1-8H,9H2,(H2,16,17,18)
InChIKeyWLSDCAIMGPHSLC-UHFFFAOYSA-N
XLogP3.06
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea (CID 853195) is 1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea is O=C(NCc1ccccn1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea?
The InChIKey is WLSDCAIMGPHSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c14-10-4-6-11(7-5-10)17-13(18)16-9-12-3-1-2-8-15-12/h1-8H,9H2,(H2,16,17,18).
What are the key properties of 1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea?
1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea has a molecular weight of 261.71 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 853195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).