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

C20H25N3O4S — CID 135969465

IUPAC5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1ccc(C2CC(=O)Nc3nc(SCCC)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C20H25N3O4S/c1-4-8-27-14-7-6-12(10-15(14)26-3)13-11-16(24)21-18-17(13)19(25)23-20(22-18)28-9-5-2/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyUQMISTWSDVHDQB-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.54
Rot. Bonds8

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

5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135969465) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135969465
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1ccc(C2CC(=O)Nc3nc(SCCC)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C20H25N3O4S/c1-4-8-27-14-7-6-12(10-15(14)26-3)13-11-16(24)21-18-17(13)19(25)23-20(22-18)28-9-5-2/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyUQMISTWSDVHDQB-UHFFFAOYSA-N
XLogP3.54
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-ethoxy-4-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969472
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751786
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969446
2-amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752031
2-propylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477082
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752115
(5R)-2-propylsulfanyl-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557228
(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-methoxy-4-prop-2-enoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637742
(5S)-5-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880417
5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621233

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135969465) is 5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCOc1ccc(C2CC(=O)Nc3nc(SCCC)[nH]c(=O)c32)cc1OC.
What is the InChIKey of 5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is UQMISTWSDVHDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-8-27-14-7-6-12(10-15(14)26-3)13-11-16(24)21-18-17(13)19(25)23-20(22-18)28-9-5-2/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H2,21,22,23,24,25).
What are the key properties of 5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 403.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135969465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).