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

C14H12ClN3O2S — CID 135472220

IUPAC5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2
InChIInChI=1S/C14H12ClN3O2S/c1-21-14-17-12-11(13(20)18-14)9(6-10(19)16-12)7-3-2-4-8(15)5-7/h2-5,9H,6H2,1H3,(H2,16,17,18,19,20)
InChIKeyYIWYCCIIKSCUQJ-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.62
Rot. Bonds2

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

5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135472220) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135472220
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2
InChIInChI=1S/C14H12ClN3O2S/c1-21-14-17-12-11(13(20)18-14)9(6-10(19)16-12)7-3-2-4-8(15)5-7/h2-5,9H,6H2,1H3,(H2,16,17,18,19,20)
InChIKeyYIWYCCIIKSCUQJ-UHFFFAOYSA-N
XLogP2.62
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-9-chloro-6-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838236
5-(4-fluorophenyl)-4-hydroxy-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
CID 135439631
5-(2-chlorophenyl)-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
CID 135439638
5-(2,3-dichlorophenyl)-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
CID 135439647
5-(4-chlorophenyl)-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
CID 135448492
2-Amino-5-(3-chlorophenyl)-5,6-dihydropyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 135472148
2-(methylsulfanyl)-5-[4-(trifluoromethyl)phenyl]-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
CID 135439665
3-amino-8-chloro-6-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838181
5-(4-chlorophenyl)-2,8-bis(methylthio)-1H-pyrano[2,3-d:6,5-d']dipyrimidine-4,6(5H,9H)-dione
CID 2891856
2-amino-5-(2-chloro-6-fluorophenyl)-4-hydroxy-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
CID 135413797
5-{(2-chlorophenyl)[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 4199790
4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrido[3,2-e][1,3]thiazolo[3,2-a]pyrimidine-2,5(1H)-dione
CID 5297288

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135472220) is 5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2.
What is the InChIKey of 5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is YIWYCCIIKSCUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-21-14-17-12-11(13(20)18-14)9(6-10(19)16-12)7-3-2-4-8(15)5-7/h2-5,9H,6H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 321.79 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135472220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).