2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C17H13F3N4O4 — CID 133362601

IUPAC2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCN(Cc1cccc(OC(F)(F)F)c1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C17H13F3N4O4/c1-22(10-11-5-4-6-12(9-11)28-17(18,19)20)15-14(24(26)27)16(25)23-8-3-2-7-13(23)21-15/h2-9H,10H2,1H3
InChIKeyZGXYHNGNEDKRJX-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.14
Rot. Bonds5

About 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133362601) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133362601
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Name2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCN(Cc1cccc(OC(F)(F)F)c1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C17H13F3N4O4/c1-22(10-11-5-4-6-12(9-11)28-17(18,19)20)15-14(24(26)27)16(25)23-8-3-2-7-13(23)21-15/h2-9H,10H2,1H3
InChIKeyZGXYHNGNEDKRJX-UHFFFAOYSA-N
XLogP3.14
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133362601) is 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CN(Cc1cccc(OC(F)(F)F)c1)c1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZGXYHNGNEDKRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c1-22(10-11-5-4-6-12(9-11)28-17(18,19)20)15-14(24(26)27)16(25)23-8-3-2-7-13(23)21-15/h2-9H,10H2,1H3.
What are the key properties of 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 394.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133362601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).