2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide

C20H15BrCl2N4O2 — CID 35572112

IUPAC2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide
SMILESCc1cc(Oc2ccc(Cl)cc2Cl)nc(N(C#N)CCOc2ccc(Br)cc2)n1
InChIInChI=1S/C20H15BrCl2N4O2/c1-13-10-19(29-18-7-4-15(22)11-17(18)23)26-20(25-13)27(12-24)8-9-28-16-5-2-14(21)3-6-16/h2-7,10-11H,8-9H2,1H3
InChIKeyWUVLPTAFMBGNGT-UHFFFAOYSA-N
MW494.18 g/mol
LogP6.01
Rot. Bonds7

About 2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide

2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide (PubChem CID 35572112) has the molecular formula C20H15BrCl2N4O2 and a molecular weight of 494.18 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide
PubChem CID35572112
Molecular FormulaC20H15BrCl2N4O2
Molecular Weight494.18 g/mol
Exact Mass491.98
IUPAC Name2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide
SMILESCc1cc(Oc2ccc(Cl)cc2Cl)nc(N(C#N)CCOc2ccc(Br)cc2)n1
InChIInChI=1S/C20H15BrCl2N4O2/c1-13-10-19(29-18-7-4-15(22)11-17(18)23)26-20(25-13)27(12-24)8-9-28-16-5-2-14(21)3-6-16/h2-7,10-11H,8-9H2,1H3
InChIKeyWUVLPTAFMBGNGT-UHFFFAOYSA-N
XLogP6.01
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.18
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Chloro-phenoxy)-ethyl]-(4,6-dimethyl-pyrimidin-2-yl)-cyanamide
CID 766339
2-[4-(2,4-Dichlorophenoxy)-6-methylpyrimidin-2-yl]oxyacetonitrile
CID 1627975
2-[(4-Bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine
CID 114270909
4-(4-Bromo-2-chloro-5-fluorophenoxy)-2-chloro-6-methylpyrimidine
CID 114270913
4-(4-Bromo-2-chlorophenoxy)-2-chloro-6-(trifluoromethyl)pyrimidine
CID 114562051
4-(4-bromo-2-chlorophenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566377
[2-(4-Bromophenoxy)ethyl](4,6-dimethylpyrimidin-2-yl)cyanamide
CID 766336
[2-(2,4-Dichlorophenoxy)ethyl](4,6-dimethylpyrimidin-2-yl)cyanamide
CID 3130289
4-[4-(2-Chloro-5-methoxyphenoxy)-6-methylpyrimidin-2-yl]morpholine
CID 140971401
5-Bromo-4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-amine
CID 154107304
5-Bromo-4-(2,4-dichlorophenoxy)-6-octylpyrimidin-2-amine
CID 154110282
5-Bromo-4-(2,4-dichlorophenoxy)-6-propylpyrimidin-2-amine
CID 154110573

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide?
The IUPAC name of 2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide (CID 35572112) is 2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide?
The canonical SMILES for 2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide is Cc1cc(Oc2ccc(Cl)cc2Cl)nc(N(C#N)CCOc2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide?
The InChIKey is WUVLPTAFMBGNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl2N4O2/c1-13-10-19(29-18-7-4-15(22)11-17(18)23)26-20(25-13)27(12-24)8-9-28-16-5-2-14(21)3-6-16/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide?
2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide has a molecular weight of 494.18 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]cyanamide is sourced from PubChem (CID 35572112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).