1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione

C18H17ClN4O3S — CID 86689104

IUPAC1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)n(Cc2ccc[nH]c2=O)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-2-27-17-21-16(25)22(11-13-4-3-9-20-15(13)24)18(26)23(17)10-12-5-7-14(19)8-6-12/h3-9H,2,10-11H2,1H3,(H,20,24)
InChIKeyOYADXXDPPBNESJ-UHFFFAOYSA-N
MW404.88 g/mol
LogP1.96
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 86689104) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID86689104
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)n(Cc2ccc[nH]c2=O)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-2-27-17-21-16(25)22(11-13-4-3-9-20-15(13)24)18(26)23(17)10-12-5-7-14(19)8-6-12/h3-9H,2,10-11H2,1H3,(H,20,24)
InChIKeyOYADXXDPPBNESJ-UHFFFAOYSA-N
XLogP1.96
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 10138119
N-(4-chlorobenzyl)-2-(6-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16868087
N-(2-chlorobenzyl)-7-methyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802268
N-(4-chlorobenzyl)-2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135952779
N-Benzyl-2-({6-[(4-chlorophenyl)methyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL}sulfanyl)acetamide
CID 135754161
2-(2-(benzylthio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(4-chlorobenzyl)acetamide
CID 135952648
N-(4-chlorobenzyl)-2-{[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 135631371
N-[(4-chlorophenyl)methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615782
N-benzyl-2-[(4E)-4-[(4-chlorophenyl)methylidene]-1-ethyl-5-oxoimidazol-2-yl]sulfanylacetamide
CID 1820051
N-[(4-chlorophenyl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4073758
N-(4-chlorobenzyl)-3-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4440201

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione (CID 86689104) is 1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione is CCSc1nc(=O)n(Cc2ccc[nH]c2=O)c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is OYADXXDPPBNESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-2-27-17-21-16(25)22(11-13-4-3-9-20-15(13)24)18(26)23(17)10-12-5-7-14(19)8-6-12/h3-9H,2,10-11H2,1H3,(H,20,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 404.88 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 86689104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).