3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one

C15H18N2OS2 — CID 139705364

IUPAC3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one
SMILESCCn1c(SC)nc(CSc2ccccc2)c(C)c1=O
InChIInChI=1S/C15H18N2OS2/c1-4-17-14(18)11(2)13(16-15(17)19-3)10-20-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3
InChIKeyKCKZBLXDHHTIIL-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.59
Rot. Bonds5

About 3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one

3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one (PubChem CID 139705364) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one
PubChem CID139705364
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one
SMILESCCn1c(SC)nc(CSc2ccccc2)c(C)c1=O
InChIInChI=1S/C15H18N2OS2/c1-4-17-14(18)11(2)13(16-15(17)19-3)10-20-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3
InChIKeyKCKZBLXDHHTIIL-UHFFFAOYSA-N
XLogP3.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46297490
5-benzyl-3-ethyl-2-methylsulfanylimidazo[4,5-c]pyridin-4-one
CID 67561559
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 29386280
3-ethyl-2-(2-phenylsulfanylacetyl)quinazolin-4-one
CID 23799960
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
6-ethyl-N,5-dimethyl-2-(phenylsulfanylmethyl)pyrimidin-4-amine
CID 65143637
2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920905
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 7907181
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808
2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135439578
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one?
The IUPAC name of 3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one (CID 139705364) is 3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one?
The canonical SMILES for 3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one is CCn1c(SC)nc(CSc2ccccc2)c(C)c1=O.
What is the InChIKey of 3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one?
The InChIKey is KCKZBLXDHHTIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-4-17-14(18)11(2)13(16-15(17)19-3)10-20-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3.
What are the key properties of 3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one?
3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one has a molecular weight of 306.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-2-methylsulfanyl-6-(phenylsulfanylmethyl)pyrimidin-4-one is sourced from PubChem (CID 139705364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).