3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one

C18H15F3N4O4 — CID 47984128

IUPAC3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(Nc1nc2ccccn2c(=O)c1[N+](=O)[O-])c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N4O4/c1-11(12-5-7-13(8-6-12)29-10-18(19,20)21)22-16-15(25(27)28)17(26)24-9-3-2-4-14(24)23-16/h2-9,11,22H,10H2,1H3
InChIKeyRCDFARMJQSRBSK-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.72
Rot. Bonds6

About 3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 47984128) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID47984128
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(Nc1nc2ccccn2c(=O)c1[N+](=O)[O-])c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N4O4/c1-11(12-5-7-13(8-6-12)29-10-18(19,20)21)22-16-15(25(27)28)17(26)24-9-3-2-4-14(24)23-16/h2-9,11,22H,10H2,1H3
InChIKeyRCDFARMJQSRBSK-UHFFFAOYSA-N
XLogP3.72
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.72
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 3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one (CID 47984128) is 3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one is CC(Nc1nc2ccccn2c(=O)c1[N+](=O)[O-])c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RCDFARMJQSRBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c1-11(12-5-7-13(8-6-12)29-10-18(19,20)21)22-16-15(25(27)28)17(26)24-9-3-2-4-14(24)23-16/h2-9,11,22H,10H2,1H3.
What are the key properties of 3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 408.34 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 47984128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).