5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine

C15H17ClN2O — CID 113387978

IUPAC5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine
SMILESCc1cc(Oc2ncc(CCl)cn2)ccc1C(C)C
InChIInChI=1S/C15H17ClN2O/c1-10(2)14-5-4-13(6-11(14)3)19-15-17-8-12(7-16)9-18-15/h4-6,8-10H,7H2,1-3H3
InChIKeyKPPJIGXQCLYAFC-UHFFFAOYSA-N
MW276.77 g/mol
LogP4.44
Rot. Bonds4

About 5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine

5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine (PubChem CID 113387978) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine
PubChem CID113387978
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine
SMILESCc1cc(Oc2ncc(CCl)cn2)ccc1C(C)C
InChIInChI=1S/C15H17ClN2O/c1-10(2)14-5-4-13(6-11(14)3)19-15-17-8-12(7-16)9-18-15/h4-6,8-10H,7H2,1-3H3
InChIKeyKPPJIGXQCLYAFC-UHFFFAOYSA-N
XLogP4.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine (CID 113387978) is 5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine is Cc1cc(Oc2ncc(CCl)cn2)ccc1C(C)C.
What is the InChIKey of 5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine?
The InChIKey is KPPJIGXQCLYAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-10(2)14-5-4-13(6-11(14)3)19-15-17-8-12(7-16)9-18-15/h4-6,8-10H,7H2,1-3H3.
What are the key properties of 5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine?
5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine has a molecular weight of 276.77 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine is sourced from PubChem (CID 113387978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).