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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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).