6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one

C17H12F3N3O4 — CID 47771894

IUPAC6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C17H12F3N3O4/c1-10-3-2-4-15-21-11(7-16(24)22(10)15)9-27-14-6-5-12(23(25)26)8-13(14)17(18,19)20/h2-8H,9H2,1H3
InChIKeyPHCCCBVTOVNAAV-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.51
Rot. Bonds4

About 6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one

6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 47771894) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID47771894
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)cc(=O)n12
InChIInChI=1S/C17H12F3N3O4/c1-10-3-2-4-15-21-11(7-16(24)22(10)15)9-27-14-6-5-12(23(25)26)8-13(14)17(18,19)20/h2-8H,9H2,1H3
InChIKeyPHCCCBVTOVNAAV-UHFFFAOYSA-N
XLogP3.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one
CID 70282692
[1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]-2-pyridinylidene]cyanamide
CID 88252849
2-[(5-Fluoro-2-nitrophenoxy)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8858811
7-[[4-Nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47771861
2-[[4-Nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47771908
3-Methyl-7-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 48923943
2-[(2-Fluoro-4-nitrophenoxy)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 52619019
2-[(2-Fluoro-4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60451632
1,3-Dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione
CID 60586312
7-[(2-Methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864825
6-[(2-Methoxy-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918110
N-(N-cyano-C-methylcarbonimidoyl)-N-(2,2-dimethyl-6-nitrochromen-4-yl)acetamide
CID 15042192

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 47771894) is 6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)cc(=O)n12.
What is the InChIKey of 6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PHCCCBVTOVNAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c1-10-3-2-4-15-21-11(7-16(24)22(10)15)9-27-14-6-5-12(23(25)26)8-13(14)17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of 6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one?
6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 379.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 47771894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).