2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile

C21H19N3O2S — CID 71718336

IUPAC2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCCn1c(SCc2ccccc2)nc(-c2ccc(OC)cc2)c(C#N)c1=O
InChIInChI=1S/C21H19N3O2S/c1-3-24-20(25)18(13-22)19(16-9-11-17(26-2)12-10-16)23-21(24)27-14-15-7-5-4-6-8-15/h4-12H,3,14H2,1-2H3
InChIKeyPDCCJQKFHJOAPL-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.10
Rot. Bonds6

About 2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile

2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile (PubChem CID 71718336) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile
PubChem CID71718336
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCCn1c(SCc2ccccc2)nc(-c2ccc(OC)cc2)c(C#N)c1=O
InChIInChI=1S/C21H19N3O2S/c1-3-24-20(25)18(13-22)19(16-9-11-17(26-2)12-10-16)23-21(24)27-14-15-7-5-4-6-8-15/h4-12H,3,14H2,1-2H3
InChIKeyPDCCJQKFHJOAPL-UHFFFAOYSA-N
XLogP4.10
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(2,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4903300
5H-Thiazolo[3,2-a]pyrimidine-6-carbonitrile, 2,3-dihydro-7-(4-methoxyphenyl)-5-oxo-
CID 625240
4-[(2,6-difluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465423
7-(4-Ethoxyphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 627043
2-(2,3-Difluorobenzylsulfanyl)-4-hydroxy-6-(4-methoxyphenyl)-pyrimidine-5-carbonitrile
CID 135907759
8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 2237723
2-[(4Z)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393441
4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797295
6-(3,5-Dimethylbenzyl)-5-ethyl-2-(4-methoxybenzylsulfanyl)-pyrimidin-4(3H)-one
CID 135871400
7-(3,4-Dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 748012
4-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465427
8-(4-methoxyphenyl)-6-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 3236202

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile (CID 71718336) is 2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile is CCn1c(SCc2ccccc2)nc(-c2ccc(OC)cc2)c(C#N)c1=O.
What is the InChIKey of 2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile?
The InChIKey is PDCCJQKFHJOAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-3-24-20(25)18(13-22)19(16-9-11-17(26-2)12-10-16)23-21(24)27-14-15-7-5-4-6-8-15/h4-12H,3,14H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile?
2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-ethyl-4-(4-methoxyphenyl)-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 71718336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).