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

C23H22FN3O3S — CID 135969253

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCC(C)Oc1ccc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C23H22FN3O3S/c1-13(2)30-17-9-5-15(6-10-17)18-11-19(28)25-21-20(18)22(29)27-23(26-21)31-12-14-3-7-16(24)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyCPBSOGQGZDTKPA-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.46
Rot. Bonds6

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

2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135969253) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135969253
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCC(C)Oc1ccc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C23H22FN3O3S/c1-13(2)30-17-9-5-15(6-10-17)18-11-19(28)25-21-20(18)22(29)27-23(26-21)31-12-14-3-7-16(24)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyCPBSOGQGZDTKPA-UHFFFAOYSA-N
XLogP4.46
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621298
(5S)-2-[(4-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136822431
5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969457
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621050
(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122
5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969182
2-[(4-chlorophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969223
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751812
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
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135676502
(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751920

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135969253) is 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CC(C)Oc1ccc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is CPBSOGQGZDTKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-13(2)30-17-9-5-15(6-10-17)18-11-19(28)25-21-20(18)22(29)27-23(26-21)31-12-14-3-7-16(24)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 439.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135969253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).