2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile

C19H14ClN3OS — CID 71718334

IUPAC2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCn1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIInChI=1S/C19H14ClN3OS/c1-23-18(24)16(11-21)17(14-7-9-15(20)10-8-14)22-19(23)25-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3
InChIKeyDEYGPPONESUEGE-UHFFFAOYSA-N
MW367.86 g/mol
LogP4.26
Rot. Bonds4

About 2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 71718334) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
PubChem CID71718334
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC Name2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCn1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIInChI=1S/C19H14ClN3OS/c1-23-18(24)16(11-21)17(14-7-9-15(20)10-8-14)22-19(23)25-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3
InChIKeyDEYGPPONESUEGE-UHFFFAOYSA-N
XLogP4.26
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile (CID 71718334) is 2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile is Cn1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O.
What is the InChIKey of 2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is DEYGPPONESUEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS/c1-23-18(24)16(11-21)17(14-7-9-15(20)10-8-14)22-19(23)25-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 367.86 g/mol, XLogP of 4.26, 4 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)-1-methyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 71718334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).