5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C19H19N3O3S — CID 135477123

IUPAC5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc(C2CC(=O)Nc3nc(SCC=C)[nH]c(=O)c32)cc1
InChIInChI=1S/C19H19N3O3S/c1-3-9-25-13-7-5-12(6-8-13)14-11-15(23)20-17-16(14)18(24)22-19(21-17)26-10-4-2/h3-8,14H,1-2,9-11H2,(H2,20,21,22,23,24)
InChIKeyGKJLBJUBJFPSTG-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.09
Rot. Bonds7

About 5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135477123) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135477123
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc(C2CC(=O)Nc3nc(SCC=C)[nH]c(=O)c32)cc1
InChIInChI=1S/C19H19N3O3S/c1-3-9-25-13-7-5-12(6-8-13)14-11-15(23)20-17-16(14)18(24)22-19(21-17)26-10-4-2/h3-8,14H,1-2,9-11H2,(H2,20,21,22,23,24)
InChIKeyGKJLBJUBJFPSTG-UHFFFAOYSA-N
XLogP3.09
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(4-ethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557276
(5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557297
(5S)-5-(4-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557093
(5R)-5-(4-bromophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557144
(5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222441
5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135476990
5-(2,6-dichlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477029
5-(2-butoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969482
5-(4-prop-2-ynoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969491
(5S)-5-(2-chlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557112
(5S)-5-(2-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557104
5-(2-bromophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477009

Frequently Asked Questions

What is the IUPAC name of 5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135477123) is 5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C=CCOc1ccc(C2CC(=O)Nc3nc(SCC=C)[nH]c(=O)c32)cc1.
What is the InChIKey of 5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GKJLBJUBJFPSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-9-25-13-7-5-12(6-8-13)14-11-15(23)20-17-16(14)18(24)22-19(21-17)26-10-4-2/h3-8,14H,1-2,9-11H2,(H2,20,21,22,23,24).
What are the key properties of 5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 369.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135477123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).