2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C20H24N4O2S2 — CID 166937630

IUPAC2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(N3CCSCC3)cc1)CC(=O)N2
InChIInChI=1S/C20H24N4O2S2/c1-2-9-28-20-22-18-17(19(26)23-20)15(12-16(25)21-18)13-3-5-14(6-4-13)24-7-10-27-11-8-24/h3-6,15H,2,7-12H2,1H3,(H2,21,22,23,25,26)
InChIKeyOGCIWALAICKKQF-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.30
Rot. Bonds5

About 2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 166937630) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID166937630
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(N3CCSCC3)cc1)CC(=O)N2
InChIInChI=1S/C20H24N4O2S2/c1-2-9-28-20-22-18-17(19(26)23-20)15(12-16(25)21-18)13-3-5-14(6-4-13)24-7-10-27-11-8-24/h3-6,15H,2,7-12H2,1H3,(H2,21,22,23,25,26)
InChIKeyOGCIWALAICKKQF-UHFFFAOYSA-N
XLogP3.30
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135476982
(5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557308
2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 166937381
5-(2-aminophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 170239976
5-(3-ethoxy-4-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969472
2-propylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477082
5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969465
(5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910125
(5R)-2-propylsulfanyl-5-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557338
(5R)-2-propylsulfanyl-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557228
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621050
5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135476990

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 166937630) is 2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(N3CCSCC3)cc1)CC(=O)N2.
What is the InChIKey of 2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is OGCIWALAICKKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-2-9-28-20-22-18-17(19(26)23-20)15(12-16(25)21-18)13-3-5-14(6-4-13)24-7-10-27-11-8-24/h3-6,15H,2,7-12H2,1H3,(H2,21,22,23,25,26).
What are the key properties of 2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 416.57 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 166937630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).