4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine

C14H13Cl3N2O — CID 62088348

IUPAC4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(Oc2cc(Cl)cc(Cl)c2)c(CCl)n1
InChIInChI=1S/C14H13Cl3N2O/c1-8(2)14-18-7-13(12(6-15)19-14)20-11-4-9(16)3-10(17)5-11/h3-5,7-8H,6H2,1-2H3
InChIKeyFQTZIUUKINPPAD-UHFFFAOYSA-N
MW331.63 g/mol
LogP5.44
Rot. Bonds4

About 4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine

4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine (PubChem CID 62088348) has the molecular formula C14H13Cl3N2O and a molecular weight of 331.63 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine
PubChem CID62088348
Molecular FormulaC14H13Cl3N2O
Molecular Weight331.63 g/mol
Exact Mass330.01
IUPAC Name4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(Oc2cc(Cl)cc(Cl)c2)c(CCl)n1
InChIInChI=1S/C14H13Cl3N2O/c1-8(2)14-18-7-13(12(6-15)19-14)20-11-4-9(16)3-10(17)5-11/h3-5,7-8H,6H2,1-2H3
InChIKeyFQTZIUUKINPPAD-UHFFFAOYSA-N
XLogP5.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.63
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62087969
[5-[(5-chloro-3-pyridinyl)oxy]-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 64600452
4-(chloromethyl)-5-(2-ethoxyphenoxy)-2-propan-2-ylpyrimidine
CID 62088524
[5-(3-chlorophenoxy)-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62086715
4-(chloromethyl)-5-[3-(methoxymethyl)phenoxy]-2-propan-2-ylpyrimidine
CID 63986857
[5-(4-chlorophenoxy)-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62089045
4-(chloromethyl)-2-propan-2-yl-5-propoxypyrimidine
CID 62087446
1-[5-(4-chlorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
CID 62297314
4-(chloromethyl)-5-(2-methylpentoxy)-2-propan-2-ylpyrimidine
CID 103284564
[5-(4-chloro-3-ethylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62087795
1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
CID 82718693
[4-[4-(hydroxymethyl)-2-propan-2-ylpyrimidin-5-yl]oxyphenyl]methanol
CID 62088149

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine?
The IUPAC name of 4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine (CID 62088348) is 4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine is CC(C)c1ncc(Oc2cc(Cl)cc(Cl)c2)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine?
The InChIKey is FQTZIUUKINPPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2O/c1-8(2)14-18-7-13(12(6-15)19-14)20-11-4-9(16)3-10(17)5-11/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine?
4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine has a molecular weight of 331.63 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine is sourced from PubChem (CID 62088348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).