4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine

C19H17ClN2S — CID 139062758

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine
SMILESCc1nc(-c2ccccc2)nc(SCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H17ClN2S/c1-13-14(2)21-18(16-6-4-3-5-7-16)22-19(13)23-12-15-8-10-17(20)11-9-15/h3-11H,12H2,1-2H3
InChIKeyGQVMKUSVFHDIMK-UHFFFAOYSA-N
MW340.88 g/mol
LogP5.71
Rot. Bonds4

About 4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine

4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine (PubChem CID 139062758) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine
PubChem CID139062758
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine
SMILESCc1nc(-c2ccccc2)nc(SCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H17ClN2S/c1-13-14(2)21-18(16-6-4-3-5-7-16)22-19(13)23-12-15-8-10-17(20)11-9-15/h3-11H,12H2,1-2H3
InChIKeyGQVMKUSVFHDIMK-UHFFFAOYSA-N
XLogP5.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 582041
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CID 2767411
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CID 685828
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CID 2726873
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CID 242225
CID 242225
CID 243964
CID 243964
CID 2769224
CID 2769224
CID 938205
CID 938205
CID 943582
CID 943582
CID 1471761
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CID 1479844
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CID 1486730
CID 1486730

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine (CID 139062758) is 4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine is Cc1nc(-c2ccccc2)nc(SCc2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine?
The InChIKey is GQVMKUSVFHDIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2S/c1-13-14(2)21-18(16-6-4-3-5-7-16)22-19(13)23-12-15-8-10-17(20)11-9-15/h3-11H,12H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine?
4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine has a molecular weight of 340.88 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-2-phenylpyrimidine is sourced from PubChem (CID 139062758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).