1-(2-chloroethyl)-3-pyrimidin-5-ylurea

C7H9ClN4O — CID 14834322

IUPAC1-(2-chloroethyl)-3-pyrimidin-5-ylurea
SMILESO=C(NCCCl)Nc1cncnc1
InChIInChI=1S/C7H9ClN4O/c8-1-2-11-7(13)12-6-3-9-5-10-4-6/h3-5H,1-2H2,(H2,11,12,13)
InChIKeyMOBKCZKNOHQURN-UHFFFAOYSA-N
MW200.63 g/mol
LogP0.84
Rot. Bonds3

About 1-(2-chloroethyl)-3-pyrimidin-5-ylurea

1-(2-chloroethyl)-3-pyrimidin-5-ylurea (PubChem CID 14834322) has the molecular formula C7H9ClN4O and a molecular weight of 200.63 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-pyrimidin-5-ylurea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-pyrimidin-5-ylurea
PubChem CID14834322
Molecular FormulaC7H9ClN4O
Molecular Weight200.63 g/mol
Exact Mass200.05
IUPAC Name1-(2-chloroethyl)-3-pyrimidin-5-ylurea
SMILESO=C(NCCCl)Nc1cncnc1
InChIInChI=1S/C7H9ClN4O/c8-1-2-11-7(13)12-6-3-9-5-10-4-6/h3-5H,1-2H2,(H2,11,12,13)
InChIKeyMOBKCZKNOHQURN-UHFFFAOYSA-N
XLogP0.84
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895408
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
ethyl 2-(pyrimidin-5-ylcarbamoylamino)acetate
CID 107589554
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
2-bromo-N-pyrimidin-5-ylacetamide
CID 107588365
1-(2-chloroethyl)-3-(pyridin-4-ylamino)urea
CID 10727399
1-cyclopropyl-3-pyrimidin-5-ylurea
CID 104859363
1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea
CID 91813349
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea
CID 2327059
1-(2-chloroethyl)-3-(2-hydroxyphenyl)urea
CID 108871425
1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea
CID 121473135

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-pyrimidin-5-ylurea?
The IUPAC name of 1-(2-chloroethyl)-3-pyrimidin-5-ylurea (CID 14834322) is 1-(2-chloroethyl)-3-pyrimidin-5-ylurea.
What is the SMILES notation for 1-(2-chloroethyl)-3-pyrimidin-5-ylurea?
The canonical SMILES for 1-(2-chloroethyl)-3-pyrimidin-5-ylurea is O=C(NCCCl)Nc1cncnc1.
What is the InChIKey of 1-(2-chloroethyl)-3-pyrimidin-5-ylurea?
The InChIKey is MOBKCZKNOHQURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O/c8-1-2-11-7(13)12-6-3-9-5-10-4-6/h3-5H,1-2H2,(H2,11,12,13).
What are the key properties of 1-(2-chloroethyl)-3-pyrimidin-5-ylurea?
1-(2-chloroethyl)-3-pyrimidin-5-ylurea has a molecular weight of 200.63 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-pyrimidin-5-ylurea is sourced from PubChem (CID 14834322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).