2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one

C20H24F2N4O — CID 134493100

IUPAC2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCC[C@H](C)c1cccc2nc(Cn3nc(C(C)(F)F)cc3C)cc(=O)n12
InChIInChI=1S/C20H24F2N4O/c1-5-7-13(2)16-8-6-9-18-23-15(11-19(27)26(16)18)12-25-14(3)10-17(24-25)20(4,21)22/h6,8-11,13H,5,7,12H2,1-4H3/t13-/m0/s1
InChIKeyHAKYKICCKGRZMZ-ZDUSSCGKSA-N
MW374.44 g/mol
LogP4.26
Rot. Bonds6

About 2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one

2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 134493100) has the molecular formula C20H24F2N4O and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID134493100
Molecular FormulaC20H24F2N4O
Molecular Weight374.44 g/mol
Exact Mass374.19
IUPAC Name2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCC[C@H](C)c1cccc2nc(Cn3nc(C(C)(F)F)cc3C)cc(=O)n12
InChIInChI=1S/C20H24F2N4O/c1-5-7-13(2)16-8-6-9-18-23-15(11-19(27)26(16)18)12-25-14(3)10-17(24-25)20(4,21)22/h6,8-11,13H,5,7,12H2,1-4H3/t13-/m0/s1
InChIKeyHAKYKICCKGRZMZ-ZDUSSCGKSA-N
XLogP4.26
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one (CID 134493100) is 2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one is CCC[C@H](C)c1cccc2nc(Cn3nc(C(C)(F)F)cc3C)cc(=O)n12.
What is the InChIKey of 2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HAKYKICCKGRZMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24F2N4O/c1-5-7-13(2)16-8-6-9-18-23-15(11-19(27)26(16)18)12-25-14(3)10-17(24-25)20(4,21)22/h6,8-11,13H,5,7,12H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one?
2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 374.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 134493100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).