1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one

C17H13N3OS — CID 2800768

IUPAC1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one
SMILESC#CCSc1nc(=O)c2cccnc2n1-c1ccc(C)cc1
InChIInChI=1S/C17H13N3OS/c1-3-11-22-17-19-16(21)14-5-4-10-18-15(14)20(17)13-8-6-12(2)7-9-13/h1,4-10H,11H2,2H3
InChIKeyBIOSAUOHNYJYAY-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.81
Rot. Bonds3

About 1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one

1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 2800768) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one
PubChem CID2800768
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one
SMILESC#CCSc1nc(=O)c2cccnc2n1-c1ccc(C)cc1
InChIInChI=1S/C17H13N3OS/c1-3-11-22-17-19-16(21)14-5-4-10-18-15(14)20(17)13-8-6-12(2)7-9-13/h1,4-10H,11H2,2H3
InChIKeyBIOSAUOHNYJYAY-UHFFFAOYSA-N
XLogP2.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one (CID 2800768) is 1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one is C#CCSc1nc(=O)c2cccnc2n1-c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is BIOSAUOHNYJYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-3-11-22-17-19-16(21)14-5-4-10-18-15(14)20(17)13-8-6-12(2)7-9-13/h1,4-10H,11H2,2H3.
What are the key properties of 1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one?
1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 307.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-prop-2-ynylsulfanylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2800768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).