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

C27H28F6N4O5 — CID 154891318

IUPAC2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccc(-c2nc(-c3cccnc3)cc(=O)[nH]2)cc1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O.2C2HF3O2/c1-27(20-7-3-2-4-8-20)16-17-9-11-18(12-10-17)23-25-21(14-22(28)26-23)19-6-5-13-24-15-19;2*3-2(4,5)1(6)7/h5-6,9-15,20H,2-4,7-8,16H2,1H3,(H,25,26,28);2*(H,6,7)
InChIKeyYBEVNXBIKACPFH-UHFFFAOYSA-N
MW602.53 g/mol
LogP5.53
Rot. Bonds5

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

2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891318) has the molecular formula C27H28F6N4O5 and a molecular weight of 602.53 g/mol. Its IUPAC name is 2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891318
Molecular FormulaC27H28F6N4O5
Molecular Weight602.53 g/mol
Exact Mass602.20
IUPAC Name2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccc(-c2nc(-c3cccnc3)cc(=O)[nH]2)cc1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O.2C2HF3O2/c1-27(20-7-3-2-4-8-20)16-17-9-11-18(12-10-17)23-25-21(14-22(28)26-23)19-6-5-13-24-15-19;2*3-2(4,5)1(6)7/h5-6,9-15,20H,2-4,7-8,16H2,1H3,(H,25,26,28);2*(H,6,7)
InChIKeyYBEVNXBIKACPFH-UHFFFAOYSA-N
XLogP5.53
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-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

N,N-dimethyl-2-[methyl-[[4-(6-oxo-4-pyridin-3-yl-1H-pyrimidin-2-yl)phenyl]methyl]amino]acetamide;2,2,2-trifluoroacetic acid
CID 154890364
2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154890395
2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966306
2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135987008
2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966207
4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154885541
2-(3-fluorophenyl)-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136668740
2-[3-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135891008
4-(5-fluoro-3-pyridinyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692272
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
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136681608
2-[3-[[[(1S)-1-(furan-2-yl)ethyl]-methylamino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135948717

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) (CID 154891318) is 2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccc(-c2nc(-c3cccnc3)cc(=O)[nH]2)cc1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YBEVNXBIKACPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.2C2HF3O2/c1-27(20-7-3-2-4-8-20)16-17-9-11-18(12-10-17)23-25-21(14-22(28)26-23)19-6-5-13-24-15-19;2*3-2(4,5)1(6)7/h5-6,9-15,20H,2-4,7-8,16H2,1H3,(H,25,26,28);2*(H,6,7).
What are the key properties of 2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 602.53 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).