2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C22H20ClN3O4S — CID 23609558

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc(O)ccc1C1CC(=O)Nc2c1c(=O)nc(SCc1ccc(Cl)cc1)n2C
InChIInChI=1S/C22H20ClN3O4S/c1-26-20-19(21(29)25-22(26)31-11-12-3-5-13(23)6-4-12)16(10-18(28)24-20)15-8-7-14(27)9-17(15)30-2/h3-9,16,27H,10-11H2,1-2H3,(H,24,28)
InChIKeyBVHOCXHKAGRAPP-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.91
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 23609558) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID23609558
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc(O)ccc1C1CC(=O)Nc2c1c(=O)nc(SCc1ccc(Cl)cc1)n2C
InChIInChI=1S/C22H20ClN3O4S/c1-26-20-19(21(29)25-22(26)31-11-12-3-5-13(23)6-4-12)16(10-18(28)24-20)15-8-7-14(27)9-17(15)30-2/h3-9,16,27H,10-11H2,1-2H3,(H,24,28)
InChIKeyBVHOCXHKAGRAPP-UHFFFAOYSA-N
XLogP3.91
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-hydroxy-2-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609556
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609561
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496359
2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609607
5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496365
(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
5-(2,5-dimethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496352
(5S)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080376
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080476
(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
(5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080362
2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746650

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 23609558) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is COc1cc(O)ccc1C1CC(=O)Nc2c1c(=O)nc(SCc1ccc(Cl)cc1)n2C.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is BVHOCXHKAGRAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-26-20-19(21(29)25-22(26)31-11-12-3-5-13(23)6-4-12)16(10-18(28)24-20)15-8-7-14(27)9-17(15)30-2/h3-9,16,27H,10-11H2,1-2H3,(H,24,28).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 457.94 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 23609558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).