2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one

C18H12ClF6N3O3S — CID 25221706

IUPAC2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESNc1cc(=O)n2cc(Cl)c(C(c3c(F)ccc(F)c3F)S(=O)(=O)CCC(F)(F)F)cc2n1
InChIInChI=1S/C18H12ClF6N3O3S/c19-9-7-28-13(27-12(26)6-14(28)29)5-8(9)17(32(30,31)4-3-18(23,24)25)15-10(20)1-2-11(21)16(15)22/h1-2,5-7,17H,3-4,26H2
InChIKeySPIZZTFKSNNBIO-UHFFFAOYSA-N
MW499.82 g/mol
LogP3.80
Rot. Bonds5

About 2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one

2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 25221706) has the molecular formula C18H12ClF6N3O3S and a molecular weight of 499.82 g/mol. Its IUPAC name is 2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID25221706
Molecular FormulaC18H12ClF6N3O3S
Molecular Weight499.82 g/mol
Exact Mass499.02
IUPAC Name2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESNc1cc(=O)n2cc(Cl)c(C(c3c(F)ccc(F)c3F)S(=O)(=O)CCC(F)(F)F)cc2n1
InChIInChI=1S/C18H12ClF6N3O3S/c19-9-7-28-13(27-12(26)6-14(28)29)5-8(9)17(32(30,31)4-3-18(23,24)25)15-10(20)1-2-11(21)16(15)22/h1-2,5-7,17H,3-4,26H2
InChIKeySPIZZTFKSNNBIO-UHFFFAOYSA-N
XLogP3.80
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.82
LogP ≤ 53.80
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-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 25221706) is 2-amino-7-chloro-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-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one is Nc1cc(=O)n2cc(Cl)c(C(c3c(F)ccc(F)c3F)S(=O)(=O)CCC(F)(F)F)cc2n1.
What is the InChIKey of 2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SPIZZTFKSNNBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF6N3O3S/c19-9-7-28-13(27-12(26)6-14(28)29)5-8(9)17(32(30,31)4-3-18(23,24)25)15-10(20)1-2-11(21)16(15)22/h1-2,5-7,17H,3-4,26H2.
What are the key properties of 2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 499.82 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-chloro-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 25221706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).