5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one

C17H17N3O2S — CID 175434148

IUPAC5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCC(S)c1nc2nccc(-c3ccc(OC)cc3)c2c(=O)[nH]1
InChIInChI=1S/C17H17N3O2S/c1-3-13(23)15-19-16-14(17(21)20-15)12(8-9-18-16)10-4-6-11(22-2)7-5-10/h4-9,13,23H,3H2,1-2H3,(H,18,19,20,21)
InChIKeyHLHKYYQBZUOHBQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.37
Rot. Bonds4

About 5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one

5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 175434148) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID175434148
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCC(S)c1nc2nccc(-c3ccc(OC)cc3)c2c(=O)[nH]1
InChIInChI=1S/C17H17N3O2S/c1-3-13(23)15-19-16-14(17(21)20-15)12(8-9-18-16)10-4-6-11(22-2)7-5-10/h4-9,13,23H,3H2,1-2H3,(H,18,19,20,21)
InChIKeyHLHKYYQBZUOHBQ-UHFFFAOYSA-N
XLogP3.37
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-phenyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135904333
5-(6-methoxynaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 155817119
[4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate
CID 135904353
2-(aminomethyl)-5-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 84694529
4-(4-methoxyphenyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine
CID 155569359
[4-(2-morpholin-4-yl-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl)phenyl] benzoate
CID 135894972
5-(4-bromophenyl)-2-pyrrolidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135646531
1-butyl-5-(3,4-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17148094
4,5-bis(4-methoxyphenyl)-2-pentan-3-yl-1H-imidazole
CID 57426311
4-methoxy-10,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
CID 10563407
2-(4-ethoxyphenyl)-1H-pyrimidin-6-one
CID 43654617
5-phenyl-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135873029

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 175434148) is 5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one is CCC(S)c1nc2nccc(-c3ccc(OC)cc3)c2c(=O)[nH]1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is HLHKYYQBZUOHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-13(23)15-19-16-14(17(21)20-15)12(8-9-18-16)10-4-6-11(22-2)7-5-10/h4-9,13,23H,3H2,1-2H3,(H,18,19,20,21).
What are the key properties of 5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 327.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(1-sulfanylpropyl)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 175434148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).