3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride

C18H21ClN2O4 — CID 42643705

IUPAC3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)C2CN=C3C=CC=CN3C2)cc(OC)c1OC.Cl
InChIInChI=1S/C18H20N2O4.ClH/c1-22-14-8-12(9-15(23-2)18(14)24-3)17(21)13-10-19-16-6-4-5-7-20(16)11-13;/h4-9,13H,10-11H2,1-3H3;1H
InChIKeyXOZRUYSYMQCCOE-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.73
Rot. Bonds5

About 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride

3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride (PubChem CID 42643705) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
PubChem CID42643705
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)C2CN=C3C=CC=CN3C2)cc(OC)c1OC.Cl
InChIInChI=1S/C18H20N2O4.ClH/c1-22-14-8-12(9-15(23-2)18(14)24-3)17(21)13-10-19-16-6-4-5-7-20(16)11-13;/h4-9,13H,10-11H2,1-3H3;1H
InChIKeyXOZRUYSYMQCCOE-UHFFFAOYSA-N
XLogP2.73
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride with MolForge

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Related Compounds

4-[5-(3,4,5-trimethoxybenzoyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide
CID 139224158
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
CID 175261663
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119564338
(3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone
CID 107135869
[2-(3-fluorophenyl)-4,5-dihydro-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 69035895
(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride
CID 154769621
N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide
CID 47796126
thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone
CID 142936854
(3,5-dimethylmorpholin-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110292317
N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
CID 40584793
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 122373730
2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one
CID 154083856

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
The IUPAC name of 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride (CID 42643705) is 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride is COc1cc(C(=O)C2CN=C3C=CC=CN3C2)cc(OC)c1OC.Cl.
What is the InChIKey of 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
The InChIKey is XOZRUYSYMQCCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4.ClH/c1-22-14-8-12(9-15(23-2)18(14)24-3)17(21)13-10-19-16-6-4-5-7-20(16)11-13;/h4-9,13H,10-11H2,1-3H3;1H.
What are the key properties of 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-yl-(3,4,5-trimethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 42643705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).