8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)

C16H21F6N5O5 — CID 136954061

IUPAC8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCc2c1nc(N1CCNCC1)[nH]c2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N5O.2C2HF3O2/c1-16-6-2-3-9-10(16)14-12(15-11(9)18)17-7-4-13-5-8-17;2*3-2(4,5)1(6)7/h13H,2-8H2,1H3,(H,14,15,18);2*(H,6,7)
InChIKeyCIHARJVGBHMRCX-UHFFFAOYSA-N
MW477.36 g/mol
LogP0.83
Rot. Bonds1

About 8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)

8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 136954061) has the molecular formula C16H21F6N5O5 and a molecular weight of 477.36 g/mol. Its IUPAC name is 8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID136954061
Molecular FormulaC16H21F6N5O5
Molecular Weight477.36 g/mol
Exact Mass477.14
IUPAC Name8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCc2c1nc(N1CCNCC1)[nH]c2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N5O.2C2HF3O2/c1-16-6-2-3-9-10(16)14-12(15-11(9)18)17-7-4-13-5-8-17;2*3-2(4,5)1(6)7/h13H,2-8H2,1H3,(H,14,15,18);2*(H,6,7)
InChIKeyCIHARJVGBHMRCX-UHFFFAOYSA-N
XLogP0.83
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid
CID 138614081
8-methyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;dihydrochloride
CID 137045866
2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid
CID 138614372
2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
CID 138594235
4-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]piperazine-1-carboxamide
CID 138594208
2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid
CID 86605132
1-methyl-6-piperazin-1-ylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 175911246
2-[7-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-3-oxospiro[2-benzofuran-1,4'-piperidine]-5-yl]oxy-N,N-dimethylacetamide
CID 138594221
2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxy-N-methylsulfonylacetamide
CID 138594279
4-chloro-1-(2-hydroxy-2-methylpropyl)-7-methoxy-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594629
4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 138594575
3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
CID 170171974

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 136954061) is 8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid) is CN1CCCc2c1nc(N1CCNCC1)[nH]c2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CIHARJVGBHMRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O.2C2HF3O2/c1-16-6-2-3-9-10(16)14-12(15-11(9)18)17-7-4-13-5-8-17;2*3-2(4,5)1(6)7/h13H,2-8H2,1H3,(H,14,15,18);2*(H,6,7).
What are the key properties of 8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)?
8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 477.36 g/mol, XLogP of 0.83, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 136954061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).