2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C17H13F3N4O4 — CID 133275364

IUPAC2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O4/c1-28-11-6-5-10(12(8-11)17(18,19)20)9-21-15-14(24(26)27)16(25)23-7-3-2-4-13(23)22-15/h2-8,21H,9H2,1H3
InChIKeyFSUQDVIKNJHDDT-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.24
Rot. Bonds5

About 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133275364) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133275364
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Name2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O4/c1-28-11-6-5-10(12(8-11)17(18,19)20)9-21-15-14(24(26)27)16(25)23-7-3-2-4-13(23)22-15/h2-8,21H,9H2,1H3
InChIKeyFSUQDVIKNJHDDT-UHFFFAOYSA-N
XLogP3.24
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133275364) is 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is COc1ccc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FSUQDVIKNJHDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c1-28-11-6-5-10(12(8-11)17(18,19)20)9-21-15-14(24(26)27)16(25)23-7-3-2-4-13(23)22-15/h2-8,21H,9H2,1H3.
What are the key properties of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 394.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133275364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).