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

C18H11ClF6N2O4S — CID 135926131

IUPAC7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(O)nc2cc(C(c3c(F)ccc(F)c3F)S(=O)(=O)CCC(F)(F)F)c(Cl)cn12
InChIInChI=1S/C18H11ClF6N2O4S/c19-9-7-27-12(26-13(28)6-14(27)29)5-8(9)17(32(30,31)4-3-18(23,24)25)15-10(20)1-2-11(21)16(15)22/h1-2,5-7,17,28H,3-4H2
InChIKeyNNVYNGKOEMDHCR-UHFFFAOYSA-N
MW500.80 g/mol
LogP3.93
Rot. Bonds5

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

7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 135926131) has the molecular formula C18H11ClF6N2O4S and a molecular weight of 500.80 g/mol. Its IUPAC name is 7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID135926131
Molecular FormulaC18H11ClF6N2O4S
Molecular Weight500.80 g/mol
Exact Mass500.00
IUPAC Name7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(O)nc2cc(C(c3c(F)ccc(F)c3F)S(=O)(=O)CCC(F)(F)F)c(Cl)cn12
InChIInChI=1S/C18H11ClF6N2O4S/c19-9-7-27-12(26-13(28)6-14(27)29)5-8(9)17(32(30,31)4-3-18(23,24)25)15-10(20)1-2-11(21)16(15)22/h1-2,5-7,17,28H,3-4H2
InChIKeyNNVYNGKOEMDHCR-UHFFFAOYSA-N
XLogP3.93
TPSA88.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.80
LogP ≤ 53.93
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 7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 135926131) is 7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(O)nc2cc(C(c3c(F)ccc(F)c3F)S(=O)(=O)CCC(F)(F)F)c(Cl)cn12.
What is the InChIKey of 7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NNVYNGKOEMDHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF6N2O4S/c19-9-7-27-12(26-13(28)6-14(27)29)5-8(9)17(32(30,31)4-3-18(23,24)25)15-10(20)1-2-11(21)16(15)22/h1-2,5-7,17,28H,3-4H2.
What are the key properties of 7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 500.80 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-hydroxy-8-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135926131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).