(5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C20H23N3O3S — CID 7426201

IUPAC(5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCCC)n3C)cc1
InChIInChI=1S/C20H23N3O3S/c1-4-10-26-14-8-6-13(7-9-14)15-12-16(24)21-18-17(15)19(25)22-20(23(18)3)27-11-5-2/h4,6-9,15H,1,5,10-12H2,2-3H3,(H,21,24)/t15-/m0/s1
InChIKeyJPRNFPXILLZZIY-HNNXBMFYSA-N
MW385.49 g/mol
LogP3.32
Rot. Bonds7

About (5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 7426201) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID7426201
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name(5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCCC)n3C)cc1
InChIInChI=1S/C20H23N3O3S/c1-4-10-26-14-8-6-13(7-9-14)15-12-16(24)21-18-17(15)19(25)22-20(23(18)3)27-11-5-2/h4,6-9,15H,1,5,10-12H2,2-3H3,(H,21,24)/t15-/m0/s1
InChIKeyJPRNFPXILLZZIY-HNNXBMFYSA-N
XLogP3.32
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7426250
(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94788867
5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746546
(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7599082
5-(3,5-difluorophenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609564
(5R)-5-(3,4-diethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080618
(5S)-5-(2-ethoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7426191
5-(2,4-dimethylphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609490
(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080479
2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide
CID 50746838
5-(2-ethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496339
2-[(2-chlorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746477

Frequently Asked Questions

What is the IUPAC name of (5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 7426201) is (5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCCC)n3C)cc1.
What is the InChIKey of (5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is JPRNFPXILLZZIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-4-10-26-14-8-6-13(7-9-14)15-12-16(24)21-18-17(15)19(25)22-20(23(18)3)27-11-5-2/h4,6-9,15H,1,5,10-12H2,2-3H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 385.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 7426201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).