1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea

C13H12ClN3O — CID 91518798

IUPAC1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea
SMILESNC(=O)N(c1ccccc1)c1cc(CCl)ccn1
InChIInChI=1S/C13H12ClN3O/c14-9-10-6-7-16-12(8-10)17(13(15)18)11-4-2-1-3-5-11/h1-8H,9H2,(H2,15,18)
InChIKeyZYXAMPVFGFXCFG-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.04
Rot. Bonds3

About 1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea

1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea (PubChem CID 91518798) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea
PubChem CID91518798
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea
SMILESNC(=O)N(c1ccccc1)c1cc(CCl)ccn1
InChIInChI=1S/C13H12ClN3O/c14-9-10-6-7-16-12(8-10)17(13(15)18)11-4-2-1-3-5-11/h1-8H,9H2,(H2,15,18)
InChIKeyZYXAMPVFGFXCFG-UHFFFAOYSA-N
XLogP3.04
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,1-diphenylurea
CID 174849888
N,2-diphenyl-N-pyridin-2-ylacetamide
CID 24832254
butane;1,1-diphenylurea
CID 70397101
(4-tert-butyl-2-pyridinyl)-phenylcarbamic acid
CID 66589408
1-[4-(2-oxoethyl)phenyl]-1-phenylurea
CID 91426853
1-(2-chlorophenyl)-1-pyridin-2-ylurea
CID 141493026
1-phenyl-1-(4-phenylphenyl)urea
CID 90698606
4-(chloromethyl)-N-cyclopentyl-N-methylpyridin-2-amine
CID 61255965
ethyl N-phenyl-N-pyridin-2-ylcarbamate
CID 2783435
N,N-dibutyl-4-(chloromethyl)pyridin-2-amine
CID 63445297
4-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 61418126
2-chloro-4-(chloromethyl)pyridine
CID 11126573

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea?
The IUPAC name of 1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea (CID 91518798) is 1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea.
What is the SMILES notation for 1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea?
The canonical SMILES for 1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea is NC(=O)N(c1ccccc1)c1cc(CCl)ccn1.
What is the InChIKey of 1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea?
The InChIKey is ZYXAMPVFGFXCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c14-9-10-6-7-16-12(8-10)17(13(15)18)11-4-2-1-3-5-11/h1-8H,9H2,(H2,15,18).
What are the key properties of 1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea?
1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea has a molecular weight of 261.71 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-pyridinyl]-1-phenylurea is sourced from PubChem (CID 91518798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).