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

C20H15ClFN3O2S — CID 135621280

IUPAC5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2ccccc2Cl)c2c(nc(SCc3ccc(F)cc3)[nH]c2=O)N1
InChIInChI=1S/C20H15ClFN3O2S/c21-15-4-2-1-3-13(15)14-9-16(26)23-18-17(14)19(27)25-20(24-18)28-10-11-5-7-12(22)8-6-11/h1-8,14H,9-10H2,(H2,23,24,25,26,27)
InChIKeyLAIHMKCUFTZKIL-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.33
Rot. Bonds4

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

5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135621280) has the molecular formula C20H15ClFN3O2S and a molecular weight of 415.88 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135621280
Molecular FormulaC20H15ClFN3O2S
Molecular Weight415.88 g/mol
Exact Mass415.06
IUPAC Name5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2ccccc2Cl)c2c(nc(SCc3ccc(F)cc3)[nH]c2=O)N1
InChIInChI=1S/C20H15ClFN3O2S/c21-15-4-2-1-3-13(15)14-9-16(26)23-18-17(14)19(27)25-20(24-18)28-10-11-5-7-12(22)8-6-11/h1-8,14H,9-10H2,(H2,23,24,25,26,27)
InChIKeyLAIHMKCUFTZKIL-UHFFFAOYSA-N
XLogP4.33
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557110
5-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621140
5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620779
2-[(4-chlorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969223
5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621298
(5S)-5-(2-chlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557112
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880399
(5R)-N-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885409
2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477055
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477059
5-(2-butoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969364

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135621280) is 5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1CC(c2ccccc2Cl)c2c(nc(SCc3ccc(F)cc3)[nH]c2=O)N1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is LAIHMKCUFTZKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S/c21-15-4-2-1-3-13(15)14-9-16(26)23-18-17(14)19(27)25-20(24-18)28-10-11-5-7-12(22)8-6-11/h1-8,14H,9-10H2,(H2,23,24,25,26,27).
What are the key properties of 5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 415.88 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135621280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).