8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C12H15N3O3S — CID 130303447

IUPAC8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCOC(Cn1c(=O)ccc2cnc(SC)nc21)OC
InChIInChI=1S/C12H15N3O3S/c1-17-10(18-2)7-15-9(16)5-4-8-6-13-12(19-3)14-11(8)15/h4-6,10H,7H2,1-3H3
InChIKeyXDQRIUUPHSEWAP-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.13
Rot. Bonds5

About 8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 130303447) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID130303447
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCOC(Cn1c(=O)ccc2cnc(SC)nc21)OC
InChIInChI=1S/C12H15N3O3S/c1-17-10(18-2)7-15-9(16)5-4-8-6-13-12(19-3)14-11(8)15/h4-6,10H,7H2,1-3H3
InChIKeyXDQRIUUPHSEWAP-UHFFFAOYSA-N
XLogP1.13
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 130303447) is 8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is COC(Cn1c(=O)ccc2cnc(SC)nc21)OC.
What is the InChIKey of 8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XDQRIUUPHSEWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-17-10(18-2)7-15-9(16)5-4-8-6-13-12(19-3)14-11(8)15/h4-6,10H,7H2,1-3H3.
What are the key properties of 8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 281.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethoxyethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 130303447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).