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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Related Compounds

3-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 3245707
benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium
CID 4128084
4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide
CID 3354136
3-cyclopropyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20751414
3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 2967752
3-[2-(3-methylcyclohexyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289570
3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 6977828
4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821664
N-[(2-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-ethylethanamine
CID 95853015
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444
3-[2-(diethylamino)ethyl]-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92694759
5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 98188077

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).