9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one

C17H22F2N4O — CID 169154765

IUPAC9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1
InChIInChI=1S/C17H22F2N4O/c1-10-8-13(12(3)20)15-21-14(11(2)16(24)23(15)9-10)22-6-4-17(18,19)5-7-22/h8-9,12H,4-7,20H2,1-3H3/t12-/m1/s1
InChIKeyNHPXBUPXNUUFIT-GFCCVEGCSA-N
MW336.39 g/mol
LogP2.57
Rot. Bonds2

About 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one

9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 169154765) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one
PubChem CID169154765
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1
InChIInChI=1S/C17H22F2N4O/c1-10-8-13(12(3)20)15-21-14(11(2)16(24)23(15)9-10)22-6-4-17(18,19)5-7-22/h8-9,12H,4-7,20H2,1-3H3/t12-/m1/s1
InChIKeyNHPXBUPXNUUFIT-GFCCVEGCSA-N
XLogP2.57
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

11-methyl-2-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide
CID 4069995
2-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide
CID 4148423
14-methyl-2-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide
CID 4251243
3,3,3-trifluoro-N-[1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]propanamide
CID 136631271
9-methyl-3-[2-[(2S)-piperidin-2-yl]ethylamino]-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156321914
(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169155396
9-(1-Aminoethyl)-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 169764612
tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium
CID 174056293
Tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]-oxidosulfanium
CID 174056294
7-methyl-4-oxo-N-[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 99792545
7-methyl-4-oxo-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 99792546
7-methyl-4-oxo-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 102562576

Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one (CID 169154765) is 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one is Cc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1.
What is the InChIKey of 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NHPXBUPXNUUFIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22F2N4O/c1-10-8-13(12(3)20)15-21-14(11(2)16(24)23(15)9-10)22-6-4-17(18,19)5-7-22/h8-9,12H,4-7,20H2,1-3H3/t12-/m1/s1.
What are the key properties of 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one?
9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 336.39 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,7-dimethylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 169154765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).