2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one

C19H26N2O3S — CID 135493515

IUPAC2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cc(C)cc(C)c2)nc(SCC(OC)OC)[nH]c1=O
InChIInChI=1S/C19H26N2O3S/c1-6-15-16(10-14-8-12(2)7-13(3)9-14)20-19(21-18(15)22)25-11-17(23-4)24-5/h7-9,17H,6,10-11H2,1-5H3,(H,20,21,22)
InChIKeyFCWDNCRBKGLUBX-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.25
Rot. Bonds8

About 2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one

2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one (PubChem CID 135493515) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
PubChem CID135493515
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cc(C)cc(C)c2)nc(SCC(OC)OC)[nH]c1=O
InChIInChI=1S/C19H26N2O3S/c1-6-15-16(10-14-8-12(2)7-13(3)9-14)20-19(21-18(15)22)25-11-17(23-4)24-5/h7-9,17H,6,10-11H2,1-5H3,(H,20,21,22)
InChIKeyFCWDNCRBKGLUBX-UHFFFAOYSA-N
XLogP3.25
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135461833
4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871381
4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135483794
4,5-diethyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 136620694
4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479206
5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 137228494
5-ethyl-2-(methylsulfanylmethylsulfanyl)-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
CID 135513950
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 164517125
4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal
CID 142437442
2-[(3,5-dimethylphenyl)methyl]-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63613283
4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 146708900
4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479534

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one (CID 135493515) is 2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one is CCc1c(Cc2cc(C)cc(C)c2)nc(SCC(OC)OC)[nH]c1=O.
What is the InChIKey of 2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is FCWDNCRBKGLUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-6-15-16(10-14-8-12(2)7-13(3)9-14)20-19(21-18(15)22)25-11-17(23-4)24-5/h7-9,17H,6,10-11H2,1-5H3,(H,20,21,22).
What are the key properties of 2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one?
2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 362.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135493515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).