4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine

C17H21ClN2O — CID 115492542

IUPAC4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine
SMILESCCCCc1ccc(Oc2ncnc(Cl)c2C(C)C)cc1
InChIInChI=1S/C17H21ClN2O/c1-4-5-6-13-7-9-14(10-8-13)21-17-15(12(2)3)16(18)19-11-20-17/h7-12H,4-6H2,1-3H3
InChIKeyKSKLNIPYFQVXRA-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.39
Rot. Bonds6

About 4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine

4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine (PubChem CID 115492542) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine
PubChem CID115492542
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine
SMILESCCCCc1ccc(Oc2ncnc(Cl)c2C(C)C)cc1
InChIInChI=1S/C17H21ClN2O/c1-4-5-6-13-7-9-14(10-8-13)21-17-15(12(2)3)16(18)19-11-20-17/h7-12H,4-6H2,1-3H3
InChIKeyKSKLNIPYFQVXRA-UHFFFAOYSA-N
XLogP5.39
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.82
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-6-(4-fluorophenoxy)-5-propan-2-ylpyrimidine
CID 63734173
4-chloro-6-(3-phenylpropoxy)-5-propan-2-ylpyrimidine
CID 63734538
4-chloro-5-propan-2-yl-6-(2-propoxyphenoxy)pyrimidine
CID 63735708
4-chloro-5-ethyl-6-(4-propylphenoxy)pyrimidine
CID 55228714
3-(4-butylphenoxy)-6-chloro-4,5-dimethylpyridazine
CID 115492558
4-chloro-6-(3-methylphenoxy)-5-propan-2-ylpyrimidine
CID 63736411
4-(3-bromo-4-fluorophenoxy)-6-chloro-5-propan-2-ylpyrimidine
CID 83232893
5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine
CID 113322673
4-(4-butylphenoxy)-2-chloro-5-methylpyrimidine
CID 115492565
4-chloro-6-(2-ethylhexoxy)-5-propan-2-ylpyrimidine
CID 63736036
4-chloro-5-(chloromethyl)-6-[4-(2-methoxyethyl)phenoxy]pyrimidine
CID 107087636
5-propan-2-yl-6-(4-propoxyphenoxy)pyrimidin-4-amine
CID 80874994

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine?
The IUPAC name of 4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine (CID 115492542) is 4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine is CCCCc1ccc(Oc2ncnc(Cl)c2C(C)C)cc1.
What is the InChIKey of 4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine?
The InChIKey is KSKLNIPYFQVXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-4-5-6-13-7-9-14(10-8-13)21-17-15(12(2)3)16(18)19-11-20-17/h7-12H,4-6H2,1-3H3.
What are the key properties of 4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine?
4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine has a molecular weight of 304.82 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenoxy)-6-chloro-5-propan-2-ylpyrimidine is sourced from PubChem (CID 115492542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).