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

C20H14Cl2FN3O2S — CID 135620779

IUPAC5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2c(Cl)cccc2Cl)c2c(nc(SCc3cccc(F)c3)[nH]c2=O)N1
InChIInChI=1S/C20H14Cl2FN3O2S/c21-13-5-2-6-14(22)16(13)12-8-15(27)24-18-17(12)19(28)26-20(25-18)29-9-10-3-1-4-11(23)7-10/h1-7,12H,8-9H2,(H2,24,25,26,27,28)
InChIKeyMFDYCXNPCKXWDZ-UHFFFAOYSA-N
MW450.32 g/mol
LogP4.98
Rot. Bonds4

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

5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135620779) has the molecular formula C20H14Cl2FN3O2S and a molecular weight of 450.32 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135620779
Molecular FormulaC20H14Cl2FN3O2S
Molecular Weight450.32 g/mol
Exact Mass449.02
IUPAC Name5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2c(Cl)cccc2Cl)c2c(nc(SCc3cccc(F)c3)[nH]c2=O)N1
InChIInChI=1S/C20H14Cl2FN3O2S/c21-13-5-2-6-14(22)16(13)12-8-15(27)24-18-17(12)19(28)26-20(25-18)29-9-10-3-1-4-11(23)7-10/h1-7,12H,8-9H2,(H2,24,25,26,27,28)
InChIKeyMFDYCXNPCKXWDZ-UHFFFAOYSA-N
XLogP4.98
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910116
5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621280
5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621298
(5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880515
(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622731
5-(2,6-dichlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477029
5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477028
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105
5-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621100
(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909912
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dimethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909955
5-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621140

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135620779) is 5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1CC(c2c(Cl)cccc2Cl)c2c(nc(SCc3cccc(F)c3)[nH]c2=O)N1.
What is the InChIKey of 5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is MFDYCXNPCKXWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O2S/c21-13-5-2-6-14(22)16(13)12-8-15(27)24-18-17(12)19(28)26-20(25-18)29-9-10-3-1-4-11(23)7-10/h1-7,12H,8-9H2,(H2,24,25,26,27,28).
What are the key properties of 5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 450.32 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135620779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).