2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine

C21H21ClN2OS — CID 46033305

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
SMILESCc1cccc(Oc2cc(C(C)C)nc(SCc3ccccc3Cl)n2)c1
InChIInChI=1S/C21H21ClN2OS/c1-14(2)19-12-20(25-17-9-6-7-15(3)11-17)24-21(23-19)26-13-16-8-4-5-10-18(16)22/h4-12,14H,13H2,1-3H3
InChIKeyQQAIBGOCHJLZBS-UHFFFAOYSA-N
MW384.93 g/mol
LogP6.65
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine

2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine (PubChem CID 46033305) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
PubChem CID46033305
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
SMILESCc1cccc(Oc2cc(C(C)C)nc(SCc3ccccc3Cl)n2)c1
InChIInChI=1S/C21H21ClN2OS/c1-14(2)19-12-20(25-17-9-6-7-15(3)11-17)24-21(23-19)26-13-16-8-4-5-10-18(16)22/h4-12,14H,13H2,1-3H3
InChIKeyQQAIBGOCHJLZBS-UHFFFAOYSA-N
XLogP6.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033210
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
4-(2-chlorophenoxy)-2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidine
CID 46034013
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997
2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine
CID 42845974
4-methyl-6-(3-methylphenoxy)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 46033960
2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033326
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
4-(4-chlorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033183
3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 46033362
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020
1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone
CID 46033752

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine (CID 46033305) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine is Cc1cccc(Oc2cc(C(C)C)nc(SCc3ccccc3Cl)n2)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine?
The InChIKey is QQAIBGOCHJLZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-14(2)19-12-20(25-17-9-6-7-15(3)11-17)24-21(23-19)26-13-16-8-4-5-10-18(16)22/h4-12,14H,13H2,1-3H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine?
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine has a molecular weight of 384.93 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 46033305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).