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

C22H20FN3O4S — CID 135477173

IUPAC5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C22H20FN3O4S/c1-29-16-8-7-12(9-17(16)30-2)14-10-18(27)24-20-19(14)21(28)26-22(25-20)31-11-13-5-3-4-6-15(13)23/h3-9,14H,10-11H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyDYQVWNPWRDNJIW-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.69
Rot. Bonds6

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

5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135477173) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135477173
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C22H20FN3O4S/c1-29-16-8-7-12(9-17(16)30-2)14-10-18(27)24-20-19(14)21(28)26-22(25-20)31-11-13-5-3-4-6-15(13)23/h3-9,14H,10-11H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyDYQVWNPWRDNJIW-UHFFFAOYSA-N
XLogP3.69
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752031
(5S)-5-(2,3-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880485
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751950
2-[2-methoxy-4-[2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
CID 135969297
(5S)-5-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880417
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751812
5-(2-ethoxy-3-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969433
(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)-2-benzylsulfanyl-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751786
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752044
5-(3,4-diethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969332
2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969318

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135477173) is 5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is DYQVWNPWRDNJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-29-16-8-7-12(9-17(16)30-2)14-10-18(27)24-20-19(14)21(28)26-22(25-20)31-11-13-5-3-4-6-15(13)23/h3-9,14H,10-11H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(3,4-dimethoxyphenyl)-2-[(2-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 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135477173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).