2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one

C18H13F6N3O3S — CID 89045718

IUPAC2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESNc1cc(=O)n2ccc(C(c3c(F)ccc(F)c3F)S(=O)(=O)CCC(F)(F)F)cc2n1
InChIInChI=1S/C18H13F6N3O3S/c19-10-1-2-11(20)16(21)15(10)17(31(29,30)6-4-18(22,23)24)9-3-5-27-13(7-9)26-12(25)8-14(27)28/h1-3,5,7-8,17H,4,6,25H2
InChIKeyZZUDTMRNURVJRL-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.15
Rot. Bonds5

About 2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one

2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 89045718) has the molecular formula C18H13F6N3O3S and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID89045718
Molecular FormulaC18H13F6N3O3S
Molecular Weight465.38 g/mol
Exact Mass465.06
IUPAC Name2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESNc1cc(=O)n2ccc(C(c3c(F)ccc(F)c3F)S(=O)(=O)CCC(F)(F)F)cc2n1
InChIInChI=1S/C18H13F6N3O3S/c19-10-1-2-11(20)16(21)15(10)17(31(29,30)6-4-18(22,23)24)9-3-5-27-13(7-9)26-12(25)8-14(27)28/h1-3,5,7-8,17H,4,6,25H2
InChIKeyZZUDTMRNURVJRL-UHFFFAOYSA-N
XLogP3.15
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 89045718) is 2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one is Nc1cc(=O)n2ccc(C(c3c(F)ccc(F)c3F)S(=O)(=O)CCC(F)(F)F)cc2n1.
What is the InChIKey of 2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZZUDTMRNURVJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O3S/c19-10-1-2-11(20)16(21)15(10)17(31(29,30)6-4-18(22,23)24)9-3-5-27-13(7-9)26-12(25)8-14(27)28/h1-3,5,7-8,17H,4,6,25H2.
What are the key properties of 2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 465.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 89045718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).