1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea

C13H13ClN4O2 — CID 108879855

IUPAC1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea
SMILESCC(NC(=O)Nc1ncccn1)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2/c1-9(20-11-5-3-10(14)4-6-11)17-13(19)18-12-15-7-2-8-16-12/h2-9H,1H3,(H2,15,16,17,18,19)
InChIKeySDUQBQJXXSZHOR-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.68
Rot. Bonds4

About 1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea

1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea (PubChem CID 108879855) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea
PubChem CID108879855
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea
SMILESCC(NC(=O)Nc1ncccn1)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2/c1-9(20-11-5-3-10(14)4-6-11)17-13(19)18-12-15-7-2-8-16-12/h2-9H,1H3,(H2,15,16,17,18,19)
InChIKeySDUQBQJXXSZHOR-UHFFFAOYSA-N
XLogP2.68
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 108879801
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid
CID 108879726
3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid
CID 108879707
1-[1-(4-chlorophenoxy)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 108879704
1-[1-(4-chlorophenoxy)ethyl]-3-(2-phenylethyl)urea
CID 108879758
1-(2-chlorophenyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea
CID 108870935
2-(4-chlorophenoxy)-N-pyridin-2-ylpropanamide
CID 51193962
1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea
CID 108879808
1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea
CID 108880036
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
ethyl 2-[1-(4-chlorophenoxy)ethylcarbamoylamino]acetate
CID 108880029
1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108879890

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea (CID 108879855) is 1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea is CC(NC(=O)Nc1ncccn1)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea?
The InChIKey is SDUQBQJXXSZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-9(20-11-5-3-10(14)4-6-11)17-13(19)18-12-15-7-2-8-16-12/h2-9H,1H3,(H2,15,16,17,18,19).
What are the key properties of 1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea?
1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea has a molecular weight of 292.73 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea is sourced from PubChem (CID 108879855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).