3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

C15H21N4OS+ — CID 4128079

IUPAC3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC1CCCC[NH+]1CCn1c(=S)[nH]c2ncccc2c1=O
InChIInChI=1S/C15H20N4OS/c1-11-5-2-3-8-18(11)9-10-19-14(20)12-6-4-7-16-13(12)17-15(19)21/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,16,17,21)/p+1
InChIKeyNQDIGCNMTDLFPU-UHFFFAOYSA-O
MW305.43 g/mol
LogP0.91
Rot. Bonds3

About 3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 4128079) has the molecular formula C15H21N4OS+ and a molecular weight of 305.43 g/mol. Its IUPAC name is 3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID4128079
Molecular FormulaC15H21N4OS+
Molecular Weight305.43 g/mol
Exact Mass305.14
IUPAC Name3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC1CCCC[NH+]1CCn1c(=S)[nH]c2ncccc2c1=O
InChIInChI=1S/C15H20N4OS/c1-11-5-2-3-8-18(11)9-10-19-14(20)12-6-4-7-16-13(12)17-15(19)21/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,16,17,21)/p+1
InChIKeyNQDIGCNMTDLFPU-UHFFFAOYSA-O
XLogP0.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (CID 4128079) is 3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is CC1CCCC[NH+]1CCn1c(=S)[nH]c2ncccc2c1=O.
What is the InChIKey of 3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is NQDIGCNMTDLFPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4OS/c1-11-5-2-3-8-18(11)9-10-19-14(20)12-6-4-7-16-13(12)17-15(19)21/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,16,17,21)/p+1.
What are the key properties of 3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 305.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4128079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).