4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine

C15H16Cl2N2O — CID 107087589

IUPAC4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine
SMILESCC(C)(C)c1cccc(Oc2ncnc(Cl)c2CCl)c1
InChIInChI=1S/C15H16Cl2N2O/c1-15(2,3)10-5-4-6-11(7-10)20-14-12(8-16)13(17)18-9-19-14/h4-7,9H,8H2,1-3H3
InChIKeyWTTDTNNIMRWEDA-UHFFFAOYSA-N
MW311.21 g/mol
LogP4.96
Rot. Bonds3

About 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine

4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine (PubChem CID 107087589) has the molecular formula C15H16Cl2N2O and a molecular weight of 311.21 g/mol. Its IUPAC name is 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine
PubChem CID107087589
Molecular FormulaC15H16Cl2N2O
Molecular Weight311.21 g/mol
Exact Mass310.06
IUPAC Name4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine
SMILESCC(C)(C)c1cccc(Oc2ncnc(Cl)c2CCl)c1
InChIInChI=1S/C15H16Cl2N2O/c1-15(2,3)10-5-4-6-11(7-10)20-14-12(8-16)13(17)18-9-19-14/h4-7,9H,8H2,1-3H3
InChIKeyWTTDTNNIMRWEDA-UHFFFAOYSA-N
XLogP4.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-(chloromethyl)-6-(3,4-dichlorophenoxy)pyrimidine
CID 107087892
4-chloro-5-(chloromethyl)-6-pyridin-3-yloxypyrimidine
CID 107087552
4-(4-tert-butylphenoxy)-6-chloro-5-ethylpyrimidine
CID 63734002
4-chloro-5-(chloromethyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine
CID 107088182
6-(3-tert-butylphenoxy)-N-ethyl-5-methylpyrimidin-4-amine
CID 80875364
4-chloro-5-(chloromethyl)-6-(2-iodophenoxy)pyrimidine
CID 107087736
6-(3-tert-butylphenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80875455
4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine
CID 107086680
4-chloro-5-(chloromethyl)-6-[4-(2-methoxyethyl)phenoxy]pyrimidine
CID 107087636
4-(2-bromo-4-methoxyphenoxy)-6-chloro-5-(chloromethyl)pyrimidine
CID 107089155
[2-(3-tert-butylphenoxy)-3-chloro-4-pyridinyl]methanamine
CID 107056042
3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile
CID 107089459

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine?
The IUPAC name of 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine (CID 107087589) is 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine.
What is the SMILES notation for 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine?
The canonical SMILES for 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine is CC(C)(C)c1cccc(Oc2ncnc(Cl)c2CCl)c1.
What is the InChIKey of 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine?
The InChIKey is WTTDTNNIMRWEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O/c1-15(2,3)10-5-4-6-11(7-10)20-14-12(8-16)13(17)18-9-19-14/h4-7,9H,8H2,1-3H3.
What are the key properties of 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine?
4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine has a molecular weight of 311.21 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine is sourced from PubChem (CID 107087589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).