1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea

C8H11ClN4O — CID 10727399

IUPAC1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea
SMILESO=C(NCCCl)NNc1ccncc1
InChIInChI=1S/C8H11ClN4O/c9-3-6-11-8(14)13-12-7-1-4-10-5-2-7/h1-2,4-5H,3,6H2,(H,10,12)(H2,11,13,14)
InChIKeyMGZOKQRUFOWJIE-UHFFFAOYSA-N
MW214.66 g/mol
LogP0.95
Rot. Bonds4

About 1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea

1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea (PubChem CID 10727399) has the molecular formula C8H11ClN4O and a molecular weight of 214.66 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea
PubChem CID10727399
Molecular FormulaC8H11ClN4O
Molecular Weight214.66 g/mol
Exact Mass214.06
IUPAC Name1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea
SMILESO=C(NCCCl)NNc1ccncc1
InChIInChI=1S/C8H11ClN4O/c9-3-6-11-8(14)13-12-7-1-4-10-5-2-7/h1-2,4-5H,3,6H2,(H,10,12)(H2,11,13,14)
InChIKeyMGZOKQRUFOWJIE-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-aminoethyl)-3-pyridin-4-ylurea
CID 82503728
1-(2-chloroethyl)-3-pyrimidin-5-ylurea
CID 14834322
1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895408
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
3-oxo-3-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]-N-pyridin-4-ylpropanamide
CID 22887386
4-(pyridin-4-ylamino)butan-2-one
CID 89125446
2-(2-aminophenyl)-N'-pyridin-4-ylacetohydrazide
CID 165347053
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-pyridin-4-ylurea
CID 51108571
N'-(4-hydroxyphenyl)pyridine-4-carbohydrazide
CID 175385248
N-(4-chlorobutyl)pyridin-4-amine
CID 106845129
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea (CID 10727399) is 1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea is O=C(NCCCl)NNc1ccncc1.
What is the InChIKey of 1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea?
The InChIKey is MGZOKQRUFOWJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O/c9-3-6-11-8(14)13-12-7-1-4-10-5-2-7/h1-2,4-5H,3,6H2,(H,10,12)(H2,11,13,14).
What are the key properties of 1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea?
1-(2-chloroethyl)-3-(pyridin-4-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-4-ylamino)urea is sourced from PubChem (CID 10727399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).