(5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C25H26FN3O3S — CID 94080494

IUPAC(5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1F)n2C
InChIInChI=1S/C25H26FN3O3S/c1-3-4-13-32-20-12-8-6-10-17(20)18-14-21(30)27-23-22(18)24(31)28-25(29(23)2)33-15-16-9-5-7-11-19(16)26/h5-12,18H,3-4,13-15H2,1-2H3,(H,27,30)/t18-/m0/s1
InChIKeyGANFGVHGBSBBTC-SFHVURJKSA-N
MW467.57 g/mol
LogP4.86
Rot. Bonds8

About (5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080494) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is (5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID94080494
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name(5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1F)n2C
InChIInChI=1S/C25H26FN3O3S/c1-3-4-13-32-20-12-8-6-10-17(20)18-14-21(30)27-23-22(18)24(31)28-25(29(23)2)33-15-16-9-5-7-11-19(16)26/h5-12,18H,3-4,13-15H2,1-2H3,(H,27,30)/t18-/m0/s1
InChIKeyGANFGVHGBSBBTC-SFHVURJKSA-N
XLogP4.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080488
(5S)-5-(2-ethoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7426191
5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969432
5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609593
(5R)-5-(3-bromo-4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080504
5-(2-ethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496339
(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080467
(5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080532
(5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080283
5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496365
2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746650
5-[2-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746558

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94080494) is (5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is CCCCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1F)n2C.
What is the InChIKey of (5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GANFGVHGBSBBTC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-3-4-13-32-20-12-8-6-10-17(20)18-14-21(30)27-23-22(18)24(31)28-25(29(23)2)33-15-16-9-5-7-11-19(16)26/h5-12,18H,3-4,13-15H2,1-2H3,(H,27,30)/t18-/m0/s1.
What are the key properties of (5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 467.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).