2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine

C21H22N2OS — CID 46033210

IUPAC2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
SMILESCc1cccc(Oc2cc(C(C)C)nc(SCc3ccccc3)n2)c1
InChIInChI=1S/C21H22N2OS/c1-15(2)19-13-20(24-18-11-7-8-16(3)12-18)23-21(22-19)25-14-17-9-5-4-6-10-17/h4-13,15H,14H2,1-3H3
InChIKeyXMJKRXAWRYGECD-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.99
Rot. Bonds6

About 2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine

2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine (PubChem CID 46033210) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
PubChem CID46033210
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
SMILESCc1cccc(Oc2cc(C(C)C)nc(SCc3ccccc3)n2)c1
InChIInChI=1S/C21H22N2OS/c1-15(2)19-13-20(24-18-11-7-8-16(3)12-18)23-21(22-19)25-14-17-9-5-4-6-10-17/h4-13,15H,14H2,1-3H3
InChIKeyXMJKRXAWRYGECD-UHFFFAOYSA-N
XLogP5.99
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033305
4-methyl-6-(3-methylphenoxy)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 46033960
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine
CID 46033216
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997
3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 46033362
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
CID 46033420
4-(3,4-dimethylphenoxy)-6-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 42845971
4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033452
4-methyl-6-(3-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154780

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine?
The IUPAC name of 2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine (CID 46033210) is 2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine?
The canonical SMILES for 2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine is Cc1cccc(Oc2cc(C(C)C)nc(SCc3ccccc3)n2)c1.
What is the InChIKey of 2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine?
The InChIKey is XMJKRXAWRYGECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-15(2)19-13-20(24-18-11-7-8-16(3)12-18)23-21(22-19)25-14-17-9-5-4-6-10-17/h4-13,15H,14H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine?
2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine has a molecular weight of 350.49 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 46033210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).