2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)

C26H32F6N4O6 — CID 154888946

IUPAC2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccc(-c2nc(C3CCNCC3)cc(=O)[nH]2)c1)CC1CCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N4O2.2C2HF3O2/c1-26(15-19-6-3-11-28-19)14-16-4-2-5-18(12-16)22-24-20(13-21(27)25-22)17-7-9-23-10-8-17;2*3-2(4,5)1(6)7/h2,4-5,12-13,17,19,23H,3,6-11,14-15H2,1H3,(H,24,25,27);2*(H,6,7)
InChIKeyQNHLUYBWTJJUIZ-UHFFFAOYSA-N
MW610.55 g/mol
LogP3.78
Rot. Bonds6

About 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)

2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888946) has the molecular formula C26H32F6N4O6 and a molecular weight of 610.55 g/mol. Its IUPAC name is 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888946
Molecular FormulaC26H32F6N4O6
Molecular Weight610.55 g/mol
Exact Mass610.22
IUPAC Name2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccc(-c2nc(C3CCNCC3)cc(=O)[nH]2)c1)CC1CCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N4O2.2C2HF3O2/c1-26(15-19-6-3-11-28-19)14-16-4-2-5-18(12-16)22-24-20(13-21(27)25-22)17-7-9-23-10-8-17;2*3-2(4,5)1(6)7/h2,4-5,12-13,17,19,23H,3,6-11,14-15H2,1H3,(H,24,25,27);2*(H,6,7)
InChIKeyQNHLUYBWTJJUIZ-UHFFFAOYSA-N
XLogP3.78
TPSA144.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.55
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one
CID 135987055
2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 135891036
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 107880722
2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154891318
N-methyl-N-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1-[(2R)-oxan-2-yl]methanamine
CID 29116103
N-[[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 62436952
2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one
CID 135887647
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
2,2,2-trifluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1445627
N-(cyclobutylmethyl)-3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 118792637
2-[methyl-[[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 124758787
2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 107119393

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) (CID 154888946) is 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cccc(-c2nc(C3CCNCC3)cc(=O)[nH]2)c1)CC1CCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QNHLUYBWTJJUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.2C2HF3O2/c1-26(15-19-6-3-11-28-19)14-16-4-2-5-18(12-16)22-24-20(13-21(27)25-22)17-7-9-23-10-8-17;2*3-2(4,5)1(6)7/h2,4-5,12-13,17,19,23H,3,6-11,14-15H2,1H3,(H,24,25,27);2*(H,6,7).
What are the key properties of 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 610.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).