2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

C12H15N3OS — CID 43249315

IUPAC2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSCCN)cc(=O)n2c1
InChIInChI=1S/C12H15N3OS/c1-9-2-3-11-14-10(8-17-5-4-13)6-12(16)15(11)7-9/h2-3,6-7H,4-5,8,13H2,1H3
InChIKeyZRFIVQPKNOQGEK-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.19
Rot. Bonds4

About 2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 43249315) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID43249315
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSCCN)cc(=O)n2c1
InChIInChI=1S/C12H15N3OS/c1-9-2-3-11-14-10(8-17-5-4-13)6-12(16)15(11)7-9/h2-3,6-7H,4-5,8,13H2,1H3
InChIKeyZRFIVQPKNOQGEK-UHFFFAOYSA-N
XLogP1.19
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16611538
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
CID 77059912
2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43298988
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 66226296
7-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 7556695
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
CID 42917021
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2096543
7-methyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9407685
7-methyl-2-[(2-methylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 7133950
2-[(4-chlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2363789
2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 79645513

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 43249315) is 2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSCCN)cc(=O)n2c1.
What is the InChIKey of 2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZRFIVQPKNOQGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-9-2-3-11-14-10(8-17-5-4-13)6-12(16)15(11)7-9/h2-3,6-7H,4-5,8,13H2,1H3.
What are the key properties of 2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 249.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 43249315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).