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

C24H22FN3O4S — CID 135969447

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H22FN3O4S/c1-3-10-32-18-9-6-15(11-19(18)31-2)17-12-20(29)26-22-21(17)23(30)28-24(27-22)33-13-14-4-7-16(25)8-5-14/h3-9,11,17H,1,10,12-13H2,2H3,(H2,26,27,28,29,30)
InChIKeyIBRIIZDAPCXSBM-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.25
Rot. Bonds8

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

2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135969447) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135969447
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H22FN3O4S/c1-3-10-32-18-9-6-15(11-19(18)31-2)17-12-20(29)26-22-21(17)23(30)28-24(27-22)33-13-14-4-7-16(25)8-5-14/h3-9,11,17H,1,10,12-13H2,2H3,(H2,26,27,28,29,30)
InChIKeyIBRIIZDAPCXSBM-UHFFFAOYSA-N
XLogP4.25
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969361
(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969446
5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637742
(5S)-2-[(4-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136822431
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
(5S)-5-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880417
5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969182
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751786
(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577637
2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969318
2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969303

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 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) is 2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C=CCOc1ccc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1OC.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is IBRIIZDAPCXSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-3-10-32-18-9-6-15(11-19(18)31-2)17-12-20(29)26-22-21(17)23(30)28-24(27-22)33-13-14-4-7-16(25)8-5-14/h3-9,11,17H,1,10,12-13H2,2H3,(H2,26,27,28,29,30).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 467.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135969447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).