3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane

C18H18F3N3O3 — CID 158110219

IUPAC3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
SMILESC.Cc1cccn2c(=O)c(CO)c(Nc3cccc(OC(F)(F)F)c3)nc12
InChIInChI=1S/C17H14F3N3O3.CH4/c1-10-4-3-7-23-15(10)22-14(13(9-24)16(23)25)21-11-5-2-6-12(8-11)26-17(18,19)20;/h2-8,21,24H,9H2,1H3;1H4
InChIKeyFQILIMSWPRYDCG-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.77
Rot. Bonds4

About 3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane

3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane (PubChem CID 158110219) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane.

Molecular Properties

Compound Name3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
PubChem CID158110219
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
SMILESC.Cc1cccn2c(=O)c(CO)c(Nc3cccc(OC(F)(F)F)c3)nc12
InChIInChI=1S/C17H14F3N3O3.CH4/c1-10-4-3-7-23-15(10)22-14(13(9-24)16(23)25)21-11-5-2-6-12(8-11)26-17(18,19)20;/h2-8,21,24H,9H2,1H3;1H4
InChIKeyFQILIMSWPRYDCG-UHFFFAOYSA-N
XLogP3.77
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 161294407
2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 91600895
9-fluoro-2-(4-fluoroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 58357506
2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612425
3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 71184568
2-N,5-dimethyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80728582
2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612424
2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 53330912
[3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
CID 163765969
[4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 123555660
2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 53329345
6-chloro-5-methyl-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 63736450

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane?
The IUPAC name of 3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane (CID 158110219) is 3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane.
What is the SMILES notation for 3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane?
The canonical SMILES for 3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane is C.Cc1cccn2c(=O)c(CO)c(Nc3cccc(OC(F)(F)F)c3)nc12.
What is the InChIKey of 3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane?
The InChIKey is FQILIMSWPRYDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3.CH4/c1-10-4-3-7-23-15(10)22-14(13(9-24)16(23)25)21-11-5-2-6-12(8-11)26-17(18,19)20;/h2-8,21,24H,9H2,1H3;1H4.
What are the key properties of 3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane?
3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane has a molecular weight of 381.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane is sourced from PubChem (CID 158110219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).