3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one

C15H20N2OS2 — CID 143696586

IUPAC3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCSSCCCCCCc1cnc2ccccn2c1=O
InChIInChI=1S/C15H20N2OS2/c1-19-20-11-7-3-2-4-8-13-12-16-14-9-5-6-10-17(14)15(13)18/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeyKDCCQYINMZYISM-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.81
Rot. Bonds8

About 3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one

3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 143696586) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID143696586
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCSSCCCCCCc1cnc2ccccn2c1=O
InChIInChI=1S/C15H20N2OS2/c1-19-20-11-7-3-2-4-8-13-12-16-14-9-5-6-10-17(14)15(13)18/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeyKDCCQYINMZYISM-UHFFFAOYSA-N
XLogP3.81
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzylpyrido[1,2-a]pyrimidin-4-one
CID 142684931
3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 175899579
3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
CID 135045797
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
4-oxo-N-(4-phenylbutyl)pyrido[1,2-a]pyrimidine-3-carboxamide
CID 47019141
butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 113222289
3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
CID 135045687
3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 11499481
3-(4-aminophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 71741640
N-(2,6-dimethylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 4575304
N,N-bis(2-methylpropyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 71941067
3-(4-methoxybenzoyl)pyrido[1,2-a]pyrimidin-4-one
CID 97032771

Frequently Asked Questions

What is the IUPAC name of 3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one (CID 143696586) is 3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one is CSSCCCCCCc1cnc2ccccn2c1=O.
What is the InChIKey of 3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KDCCQYINMZYISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-19-20-11-7-3-2-4-8-13-12-16-14-9-5-6-10-17(14)15(13)18/h5-6,9-10,12H,2-4,7-8,11H2,1H3.
What are the key properties of 3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one?
3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 308.47 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 143696586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).