5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C22H20FN3O4S — CID 135969182

IUPAC5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C22H20FN3O4S/c1-2-30-17-9-13(5-8-16(17)27)15-10-18(28)24-20-19(15)21(29)26-22(25-20)31-11-12-3-6-14(23)7-4-12/h3-9,15,27H,2,10-11H2,1H3,(H2,24,25,26,28,29)
InChIKeyOLQADQLPLLLBEJ-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.78
Rot. Bonds6

About 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135969182) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135969182
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C22H20FN3O4S/c1-2-30-17-9-13(5-8-16(17)27)15-10-18(28)24-20-19(15)21(29)26-22(25-20)31-11-12-3-6-14(23)7-4-12/h3-9,15,27H,2,10-11H2,1H3,(H2,24,25,26,28,29)
InChIKeyOLQADQLPLLLBEJ-UHFFFAOYSA-N
XLogP3.78
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-2-[(4-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136822431
(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136833938
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909929
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969446
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969447
2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide
CID 135969298
5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621298
2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
CID 135969239
5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969457
2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969404
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969253

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135969182) is 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCOc1cc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)ccc1O.
What is the InChIKey of 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is OLQADQLPLLLBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-2-30-17-9-13(5-8-16(17)27)15-10-18(28)24-20-19(15)21(29)26-22(25-20)31-11-12-3-6-14(23)7-4-12/h3-9,15,27H,2,10-11H2,1H3,(H2,24,25,26,28,29).
What are the key properties of 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 441.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135969182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).