(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride

C15H22ClN3O3 — CID 54064424

IUPAC(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CCC2=C[NH+](C)C.[Cl-]
InChIInChI=1S/C15H21N3O3.ClH/c1-5-21-15(20)12-8-16-13-11(9-17(3)4)7-6-10(2)18(13)14(12)19;/h8-10H,5-7H2,1-4H3;1H
InChIKeyLOROMDBCZCNKDS-UHFFFAOYSA-N
MW327.81 g/mol
LogP-2.74
Rot. Bonds3

About (3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride

(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride (PubChem CID 54064424) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is (3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride.

Molecular Properties

Compound Name(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride
PubChem CID54064424
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CCC2=C[NH+](C)C.[Cl-]
InChIInChI=1S/C15H21N3O3.ClH/c1-5-21-15(20)12-8-16-13-11(9-17(3)4)7-6-10(2)18(13)14(12)19;/h8-10H,5-7H2,1-4H3;1H
InChIKeyLOROMDBCZCNKDS-UHFFFAOYSA-N
XLogP-2.74
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Rimazolium
CID 71940
4H-Pyrido[1,2-a]pyrimidine-3-carboxylic acid, 6,7,8,9-tetrahydro-6-methyl-4-oxo-, ethyl ester
CID 208414
3-Propoxycarbonyl-pyrido(1,2A)pyrimidin-4-one,4,
CID 214560
4H-Pyrido(1,2-a)pyrimidinium, 6,7,8,9-tetrahydro-3-(ethoxycarbonyl)-1-ethyl-6-methyl-4-oxo-
CID 215459
3Butoxycarbonylpyrido12apyrimidin4one56M
CID 214561
ethyl (6S)-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 12473943
ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 134875708
ethyl (9Z)-9-[dimethylamino(methylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 134875795
ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 137280918
Propyl 1,6-dimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylate
CID 214568
Propan-2-yl 1,6-dimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylate
CID 214570
Butyl 1,6-dimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylate
CID 214572

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride?
The IUPAC name of (3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride (CID 54064424) is (3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride.
What is the SMILES notation for (3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride?
The canonical SMILES for (3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride is CCOC(=O)c1cnc2n(c1=O)C(C)CCC2=C[NH+](C)C.[Cl-].
What is the InChIKey of (3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride?
The InChIKey is LOROMDBCZCNKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c1-5-21-15(20)12-8-16-13-11(9-17(3)4)7-6-10(2)18(13)14(12)19;/h8-10H,5-7H2,1-4H3;1H.
What are the key properties of (3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride?
(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride has a molecular weight of 327.81 g/mol, XLogP of -2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl-dimethylazanium chloride is sourced from PubChem (CID 54064424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).