4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

C23H30F3N3O4 — CID 154889545

IUPAC4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESCCCCc1cc(=O)[nH]c(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O2.C2HF3O2/c1-4-5-6-19-11-20(25)23-21(22-19)18-9-7-17(8-10-18)14-24-12-15(2)26-16(3)13-24;3-2(4,5)1(6)7/h7-11,15-16H,4-6,12-14H2,1-3H3,(H,22,23,25);(H,6,7)/t15-,16+;
InChIKeyPXFOUYJAWQKUGU-FAESNJTISA-N
MW469.50 g/mol
LogP4.02
Rot. Bonds6

About 4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 154889545) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
PubChem CID154889545
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESCCCCc1cc(=O)[nH]c(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O2.C2HF3O2/c1-4-5-6-19-11-20(25)23-21(22-19)18-9-7-17(8-10-18)14-24-12-15(2)26-16(3)13-24;3-2(4,5)1(6)7/h7-11,15-16H,4-6,12-14H2,1-3H3,(H,22,23,25);(H,6,7)/t15-,16+;
InChIKeyPXFOUYJAWQKUGU-FAESNJTISA-N
XLogP4.02
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one
CID 135966319
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-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154890395
2-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
CID 135966265
4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154890008
3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758638
4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135915511
2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526294
2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
CID 135966300
2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one
CID 135884235
5-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154924744
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (CID 154889545) is 4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is CCCCc1cc(=O)[nH]c(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is PXFOUYJAWQKUGU-FAESNJTISA-N. The full InChI is InChI=1S/C21H29N3O2.C2HF3O2/c1-4-5-6-19-11-20(25)23-21(22-19)18-9-7-17(8-10-18)14-24-12-15(2)26-16(3)13-24;3-2(4,5)1(6)7/h7-11,15-16H,4-6,12-14H2,1-3H3,(H,22,23,25);(H,6,7)/t15-,16+;.
What are the key properties of 4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 469.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).