2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile

C19H14ClN3OS — CID 71525060

IUPAC2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H14ClN3OS/c1-24-18-16(11-21)17(14-7-9-15(20)10-8-14)22-19(23-18)25-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3
InChIKeyPJPCPAODYMUODN-UHFFFAOYSA-N
MW367.86 g/mol
LogP4.97
Rot. Bonds5

About 2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile (PubChem CID 71525060) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile
PubChem CID71525060
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC Name2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H14ClN3OS/c1-24-18-16(11-21)17(14-7-9-15(20)10-8-14)22-19(23-18)25-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3
InChIKeyPJPCPAODYMUODN-UHFFFAOYSA-N
XLogP4.97
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((2-Chloro-6-fluorobenzyl)sulfanyl)-4-ethoxy-6-phenylpyrimidine
CID 633076
2-Cyclohexylsulfanyl-4-methoxy-5-methyl-6-(m-tolylmethyl)pyrimidine
CID 465887
4-Chloro-6-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 28254329
4-Benzyl-6-chloro-2-[(3-methoxybenzyl)sulfanyl]pyrimidine
CID 44816909
2-(4-Chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile
CID 71524789
2-(4-Chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
CID 71524790
2-(4-Chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile
CID 71524791
2-Benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
CID 71525061
2-Benzylsulfanyl-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile
CID 71525062
2-Benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 71525064
2-Benzylsulfanyl-4-(3-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
CID 71720145
4-(4-Chlorophenyl)-6-(4-methoxyanilino)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
CID 118733313

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile (CID 71525060) is 2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile is COc1nc(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile?
The InChIKey is PJPCPAODYMUODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS/c1-24-18-16(11-21)17(14-7-9-15(20)10-8-14)22-19(23-18)25-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile has a molecular weight of 367.86 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 71525060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).