4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine

C17H21ClN2O — CID 80944176

IUPAC4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Cl)cc(Oc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H21ClN2O/c1-11(2)16-19-14(18)10-15(20-16)21-13-8-6-12(7-9-13)17(3,4)5/h6-11H,1-5H3
InChIKeyJIYYKPVCPYSETR-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.34
Rot. Bonds3

About 4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine

4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine (PubChem CID 80944176) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine
PubChem CID80944176
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Cl)cc(Oc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H21ClN2O/c1-11(2)16-19-14(18)10-15(20-16)21-13-8-6-12(7-9-13)17(3,4)5/h6-11H,1-5H3
InChIKeyJIYYKPVCPYSETR-UHFFFAOYSA-N
XLogP5.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.82
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-6-naphthalen-2-yloxy-2-propan-2-ylpyrimidine
CID 80944180
4-chloro-6-(4-chloro-3-methylphenoxy)-2-propan-2-ylpyrimidine
CID 80949504
4-chloro-6-(3-chlorophenoxy)-2-propan-2-ylpyrimidine
CID 80948656
4-(3-bromophenoxy)-6-chloro-2-propan-2-ylpyrimidine
CID 80948066
6-(4-chlorophenoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80965679
4-chloro-6-(3-methylsulfonylphenoxy)-2-propan-2-ylpyrimidine
CID 80944929
2-tert-butyl-4-chloro-6-(4-chlorophenoxy)pyrimidine
CID 80949039
4-chloro-6-(2,3-dichlorophenoxy)-2-propan-2-ylpyrimidine
CID 80948461
4-chloro-6-(2,5-dimethylphenoxy)-2-propan-2-ylpyrimidine
CID 80949225
2-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]propan-2-ol
CID 163247823
3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-5-methoxybenzonitrile
CID 103566735
4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine
CID 80944790

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine?
The IUPAC name of 4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine (CID 80944176) is 4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine is CC(C)c1nc(Cl)cc(Oc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine?
The InChIKey is JIYYKPVCPYSETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-11(2)16-19-14(18)10-15(20-16)21-13-8-6-12(7-9-13)17(3,4)5/h6-11H,1-5H3.
What are the key properties of 4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine?
4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine has a molecular weight of 304.82 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine is sourced from PubChem (CID 80944176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).