4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C14H15N3O2S — CID 135460846

IUPAC4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1C
InChIInChI=1S/C14H15N3O2S/c1-8-3-4-10(5-9(8)2)11(18)7-20-14-16-12(15)6-13(19)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,19)
InChIKeyYJXSXTRKKLGQOJ-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.94
Rot. Bonds4

About 4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135460846) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135460846
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1C
InChIInChI=1S/C14H15N3O2S/c1-8-3-4-10(5-9(8)2)11(18)7-20-14-16-12(15)6-13(19)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,19)
InChIKeyYJXSXTRKKLGQOJ-UHFFFAOYSA-N
XLogP1.94
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methyl-2-((2-(naphthalen-1-yl)-2-oxoethyl)thio)pyrimidin-4(3H)-one
CID 135412420
1-(4-Fluoro-3-methylphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethanone
CID 135510807
2-[(4-Amino-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 135516103
5-Allyl-6-hydroxy-2-(2-oxo-2-phenyl-ethylsulfanyl)-3H-pyrimidin-4-one
CID 603005
2-{[2-(4-isopropylphenyl)-2-oxoethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135403568
2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-4-one
CID 135406278
1-(4-Ethylphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethanone
CID 135433170
5-(4-Acetyl-benzyl)-2-imino-thiazolidin-4-one
CID 2919289
2-((4-Hydroxy-6-methylpyrimidin-2-yl)thio)-1-phenylethanone
CID 135412194
1-(3,4-Dimethyl-phenyl)-2-(5-ethyl-4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 135442434
1-(3,4-Dimethylphenyl)-2-[(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]ethanone
CID 135449207
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 135455098

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135460846) is 4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1C.
What is the InChIKey of 4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is YJXSXTRKKLGQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-8-3-4-10(5-9(8)2)11(18)7-20-14-16-12(15)6-13(19)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,19).
What are the key properties of 4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 289.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135460846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).