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

C20H25N3O4S — CID 136752115

IUPAC(5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCCC)[nH]c(=O)c21
InChIInChI=1S/C20H25N3O4S/c1-4-9-27-17-12(7-6-8-14(17)26-3)13-11-15(24)21-18-16(13)19(25)23-20(22-18)28-10-5-2/h6-8,13H,4-5,9-11H2,1-3H3,(H2,21,22,23,24,25)/t13-/m0/s1
InChIKeyABEFPYCUUNKTMS-ZDUSSCGKSA-N
MW403.50 g/mol
LogP3.54
Rot. Bonds8

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

(5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136752115) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136752115
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCCC)[nH]c(=O)c21
InChIInChI=1S/C20H25N3O4S/c1-4-9-27-17-12(7-6-8-14(17)26-3)13-11-15(24)21-18-16(13)19(25)23-20(22-18)28-10-5-2/h6-8,13H,4-5,9-11H2,1-3H3,(H2,21,22,23,24,25)/t13-/m0/s1
InChIKeyABEFPYCUUNKTMS-ZDUSSCGKSA-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-(2-ethoxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969469
(5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752144
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751873
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752044
5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969465
(5R)-2-propylsulfanyl-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557228
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752007
(5R)-5-(2,3-dimethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557216
2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477055
5-(2-aminophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 170239976
5-(2-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969347
5-(2-ethoxy-3-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969433

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136752115) is (5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCCC)[nH]c(=O)c21.
What is the InChIKey of (5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ABEFPYCUUNKTMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-9-27-17-12(7-6-8-14(17)26-3)13-11-15(24)21-18-16(13)19(25)23-20(22-18)28-10-5-2/h6-8,13H,4-5,9-11H2,1-3H3,(H2,21,22,23,24,25)/t13-/m0/s1.
What are the key properties of (5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(3-methoxy-2-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 (5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136752115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).