6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione

C25H32ClN3O4S — CID 126640869

IUPAC6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione
SMILESCCc1c(-c2ccc(Oc3ncccc3Cl)cc2C)n(C)c(=O)n(COCCS(C)(C)C)c1=O
InChIInChI=1S/C25H32ClN3O4S/c1-7-19-22(28(3)25(31)29(24(19)30)16-32-13-14-34(4,5)6)20-11-10-18(15-17(20)2)33-23-21(26)9-8-12-27-23/h8-12,15H,7,13-14,16H2,1-6H3
InChIKeyLOYIJZUNCYQKOK-UHFFFAOYSA-N
MW506.07 g/mol
LogP4.59
Rot. Bonds9

About 6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione

6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione (PubChem CID 126640869) has the molecular formula C25H32ClN3O4S and a molecular weight of 506.07 g/mol. Its IUPAC name is 6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione
PubChem CID126640869
Molecular FormulaC25H32ClN3O4S
Molecular Weight506.07 g/mol
Exact Mass505.18
IUPAC Name6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione
SMILESCCc1c(-c2ccc(Oc3ncccc3Cl)cc2C)n(C)c(=O)n(COCCS(C)(C)C)c1=O
InChIInChI=1S/C25H32ClN3O4S/c1-7-19-22(28(3)25(31)29(24(19)30)16-32-13-14-34(4,5)6)20-11-10-18(15-17(20)2)33-23-21(26)9-8-12-27-23/h8-12,15H,7,13-14,16H2,1-6H3
InChIKeyLOYIJZUNCYQKOK-UHFFFAOYSA-N
XLogP4.59
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.07
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-6-(4-furo[3,2-c]pyridin-4-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione
CID 146025836
6-[4-[(3-cyclopropyl-2-pyridinyl)oxy]-2-methylphenyl]-1,5-dimethylpyrazin-2-one
CID 112500026
6-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-methylphenyl]-1,5-dimethylpyrimidine-2,4-dione
CID 86764101
1,5-diethyl-6-(4-furo[3,2-c]pyridin-4-yloxy-2-methylphenyl)pyrimidine-2,4-dione
CID 146025845
3-(4-hydroxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-one
CID 123656296
6-[4-[[3-(1-fluoroethoxy)-2-pyridinyl]oxy]-2-methylphenyl]-1,5-dimethylpyrimidine-2,4-dione
CID 118231107
3-bromo-2-(4-chloro-3-ethylphenoxy)pyridine
CID 63462551
3-chloro-6-[4-(methoxymethoxy)-2-methylphenyl]-1-methylpyridin-2-one
CID 159666606
7-[(3-chloro-2-pyridinyl)oxy]naphthalen-2-ol
CID 60870856
2-[4-[(3-chloro-2-pyridinyl)oxy]phenoxy]propanoic acid
CID 11323843
1,5-dimethyl-6-[2-methyl-4-[(3-methyl-[1,2]oxazolo[4,5-c]pyridin-4-yl)oxy]phenyl]pyrazin-2-one
CID 118478132
2-(3-bromo-4-fluorophenoxy)-3-chloropyridine
CID 83234949

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione (CID 126640869) is 6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione is CCc1c(-c2ccc(Oc3ncccc3Cl)cc2C)n(C)c(=O)n(COCCS(C)(C)C)c1=O.
What is the InChIKey of 6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione?
The InChIKey is LOYIJZUNCYQKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4S/c1-7-19-22(28(3)25(31)29(24(19)30)16-32-13-14-34(4,5)6)20-11-10-18(15-17(20)2)33-23-21(26)9-8-12-27-23/h8-12,15H,7,13-14,16H2,1-6H3.
What are the key properties of 6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione?
6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione has a molecular weight of 506.07 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-chloro-2-pyridinyl)oxy]-2-methylphenyl]-5-ethyl-1-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 126640869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).