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

C17H16F3N3O3 — CID 161294407

IUPAC3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
SMILESC.O=c1c(CO)c(Nc2cccc(OC(F)(F)F)c2)nc2ccccn12
InChIInChI=1S/C16H12F3N3O3.CH4/c17-16(18,19)25-11-5-3-4-10(8-11)20-14-12(9-23)15(24)22-7-2-1-6-13(22)21-14;/h1-8,20,23H,9H2;1H4
InChIKeyVGUAGYXJIUOGNI-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.47
Rot. Bonds4

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

3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane (PubChem CID 161294407) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
PubChem CID161294407
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
SMILESC.O=c1c(CO)c(Nc2cccc(OC(F)(F)F)c2)nc2ccccn12
InChIInChI=1S/C16H12F3N3O3.CH4/c17-16(18,19)25-11-5-3-4-10(8-11)20-14-12(9-23)15(24)22-7-2-1-6-13(22)21-14;/h1-8,20,23H,9H2;1H4
InChIKeyVGUAGYXJIUOGNI-UHFFFAOYSA-N
XLogP3.47
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 158110219
2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 90290457
2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 58357536
2-anilino-3-(methoxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 71203112
3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one
CID 135514246
1-N,2-N-bis[3-(trifluoromethoxy)phenyl]benzene-1,2-diamine
CID 19351987
2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane
CID 158629581
9-fluoro-2-(4-fluoroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 58357506
2-N,5-dimethyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80728582
3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide
CID 135717436
N-[4-(trifluoromethoxy)phenyl]-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine
CID 118101462
5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 169155527

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane?
The IUPAC name of 3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane (CID 161294407) is 3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane.
What is the SMILES notation for 3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane?
The canonical SMILES for 3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane is C.O=c1c(CO)c(Nc2cccc(OC(F)(F)F)c2)nc2ccccn12.
What is the InChIKey of 3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane?
The InChIKey is VGUAGYXJIUOGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3.CH4/c17-16(18,19)25-11-5-3-4-10(8-11)20-14-12(9-23)15(24)22-7-2-1-6-13(22)21-14;/h1-8,20,23H,9H2;1H4.
What are the key properties of 3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane?
3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane has a molecular weight of 367.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane is sourced from PubChem (CID 161294407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).