9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one

C23H24F3N3O — CID 138532213

IUPAC9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(NCC(C)(F)F)c1ccc(-c2cccn3c(=O)cc(C(C)(C)F)nc23)cc1C
InChIInChI=1S/C23H24F3N3O/c1-14-11-16(8-9-17(14)15(2)27-13-23(5,25)26)18-7-6-10-29-20(30)12-19(22(3,4)24)28-21(18)29/h6-12,27H,2,13H2,1,3-5H3
InChIKeyCWTPHAPJKVPOED-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.09
Rot. Bonds6

About 9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one

9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 138532213) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID138532213
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(NCC(C)(F)F)c1ccc(-c2cccn3c(=O)cc(C(C)(C)F)nc23)cc1C
InChIInChI=1S/C23H24F3N3O/c1-14-11-16(8-9-17(14)15(2)27-13-23(5,25)26)18-7-6-10-29-20(30)12-19(22(3,4)24)28-21(18)29/h6-12,27H,2,13H2,1,3-5H3
InChIKeyCWTPHAPJKVPOED-UHFFFAOYSA-N
XLogP5.09
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one (CID 138532213) is 9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one is C=C(NCC(C)(F)F)c1ccc(-c2cccn3c(=O)cc(C(C)(C)F)nc23)cc1C.
What is the InChIKey of 9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CWTPHAPJKVPOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-14-11-16(8-9-17(14)15(2)27-13-23(5,25)26)18-7-6-10-29-20(30)12-19(22(3,4)24)28-21(18)29/h6-12,27H,2,13H2,1,3-5H3.
What are the key properties of 9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one?
9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 415.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-(2,2-difluoropropylamino)ethenyl]-3-methylphenyl]-2-(2-fluoropropan-2-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 138532213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).