1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea

C8H11ClN4O — CID 10680176

IUPAC1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea
SMILESO=C(NCCCl)NNc1ccccn1
InChIInChI=1S/C8H11ClN4O/c9-4-6-11-8(14)13-12-7-3-1-2-5-10-7/h1-3,5H,4,6H2,(H,10,12)(H2,11,13,14)
InChIKeyJBEDPWLDJMNUDU-UHFFFAOYSA-N
MW214.66 g/mol
LogP0.95
Rot. Bonds4

About 1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea

1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea (PubChem CID 10680176) has the molecular formula C8H11ClN4O and a molecular weight of 214.66 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea
PubChem CID10680176
Molecular FormulaC8H11ClN4O
Molecular Weight214.66 g/mol
Exact Mass214.06
IUPAC Name1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea
SMILESO=C(NCCCl)NNc1ccccn1
InChIInChI=1S/C8H11ClN4O/c9-4-6-11-8(14)13-12-7-3-1-2-5-10-7/h1-3,5H,4,6H2,(H,10,12)(H2,11,13,14)
InChIKeyJBEDPWLDJMNUDU-UHFFFAOYSA-N
XLogP0.95
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.66
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea
CID 10727399
1-(dimethylamino)-3-(pyridin-2-ylamino)urea
CID 23526167
1-[3-(dimethylamino)propyl]-3-pyridin-2-ylurea
CID 47237954
1-(3-aminopropyl)-3-pyridin-2-ylurea
CID 110492095
1-naphthalen-2-yl-3-(pyridin-2-ylamino)urea
CID 6611623
1-hydroxy-3-pyridin-2-ylurea
CID 20612761
N-(3-chloropropyl)pyridin-2-amine
CID 22118637
1-[2-(3-chlorophenyl)ethyl]-3-pyridin-2-ylurea
CID 47240493
1-[2-(pentan-3-ylamino)ethyl]-3-pyridin-2-ylurea
CID 138623124
1-carbamoyl-3-pyridin-2-ylurea
CID 564989
6-(pyridin-2-ylcarbamoylamino)hexyl cyanate
CID 139402160
N-(4-chlorobutyl)pyridin-2-amine
CID 106845032

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea (CID 10680176) is 1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea is O=C(NCCCl)NNc1ccccn1.
What is the InChIKey of 1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea?
The InChIKey is JBEDPWLDJMNUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O/c9-4-6-11-8(14)13-12-7-3-1-2-5-10-7/h1-3,5H,4,6H2,(H,10,12)(H2,11,13,14).
What are the key properties of 1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea?
1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea has a molecular weight of 214.66 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(pyridin-2-ylamino)urea is sourced from PubChem (CID 10680176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).