3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

C18H20N4OS — CID 3245707

IUPAC3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCN(CCCn1c(=S)[nH]c2ncccc2c1=O)Cc1ccccc1
InChIInChI=1S/C18H20N4OS/c1-21(13-14-7-3-2-4-8-14)11-6-12-22-17(23)15-9-5-10-19-16(15)20-18(22)24/h2-5,7-10H,6,11-13H2,1H3,(H,19,20,24)
InChIKeyLPKPRUUZRSXKER-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.98
Rot. Bonds6

About 3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 3245707) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID3245707
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCN(CCCn1c(=S)[nH]c2ncccc2c1=O)Cc1ccccc1
InChIInChI=1S/C18H20N4OS/c1-21(13-14-7-3-2-4-8-14)11-6-12-22-17(23)15-9-5-10-19-16(15)20-18(22)24/h2-5,7-10H,6,11-13H2,1H3,(H,19,20,24)
InChIKeyLPKPRUUZRSXKER-UHFFFAOYSA-N
XLogP2.98
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (CID 3245707) is 3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is CN(CCCn1c(=S)[nH]c2ncccc2c1=O)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is LPKPRUUZRSXKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-21(13-14-7-3-2-4-8-14)11-6-12-22-17(23)15-9-5-10-19-16(15)20-18(22)24/h2-5,7-10H,6,11-13H2,1H3,(H,19,20,24).
What are the key properties of 3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 340.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3245707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).