2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one

C23H21N5O2S — CID 153396810

IUPAC2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESC=Cc1cc(-c2nc3ccc(OCCCc4ccncc4)nc3c(=O)[nH]2)ncc1SC
InChIInChI=1S/C23H21N5O2S/c1-3-16-13-18(25-14-19(16)31-2)22-26-17-6-7-20(27-21(17)23(29)28-22)30-12-4-5-15-8-10-24-11-9-15/h3,6-11,13-14H,1,4-5,12H2,2H3,(H,26,28,29)
InChIKeyTYLTURSZXPGBDP-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.15
Rot. Bonds8

About 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one

2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one (PubChem CID 153396810) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one
PubChem CID153396810
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESC=Cc1cc(-c2nc3ccc(OCCCc4ccncc4)nc3c(=O)[nH]2)ncc1SC
InChIInChI=1S/C23H21N5O2S/c1-3-16-13-18(25-14-19(16)31-2)22-26-17-6-7-20(27-21(17)23(29)28-22)30-12-4-5-15-8-10-24-11-9-15/h3,6-11,13-14H,1,4-5,12H2,2H3,(H,26,28,29)
InChIKeyTYLTURSZXPGBDP-UHFFFAOYSA-N
XLogP4.15
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
CID 164706550
6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
CID 146309113
3-amino-6-chloropyridine-2-carboxamide;6-chloro-2-thieno[2,3-c]pyridin-5-yl-3H-pyrido[3,2-d]pyrimidin-4-one;3-pyridin-4-ylpropan-1-ol;6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-pyrido[3,2-d]pyrimidin-4-one;thieno[2,3-c]pyridine-5-carboxylic acid
CID 164990274
2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one
CID 146308852
2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
CID 146308802
2-methyl-4-(3-pyridin-4-ylpropoxy)-1H-pyrimidin-6-one
CID 103240796
8-methyl-6-(3-pyridin-4-ylpropoxy)-2-pyrrolo[1,2-c]pyrimidin-3-yl-3H-quinazolin-4-one
CID 146308790
6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 146333463
8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146308993
4-methyl-5-[2-[[6-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]oxy]ethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 146396122
[3-chloro-6-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanol
CID 61258005
5-bromo-2-(3-pyridin-4-ylpropoxy)benzaldehyde
CID 104952350

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one (CID 153396810) is 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one is C=Cc1cc(-c2nc3ccc(OCCCc4ccncc4)nc3c(=O)[nH]2)ncc1SC.
What is the InChIKey of 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is TYLTURSZXPGBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-3-16-13-18(25-14-19(16)31-2)22-26-17-6-7-20(27-21(17)23(29)28-22)30-12-4-5-15-8-10-24-11-9-15/h3,6-11,13-14H,1,4-5,12H2,2H3,(H,26,28,29).
What are the key properties of 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one?
2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 431.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 153396810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).