4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)

C25H29F6N5O5 — CID 154885541

IUPAC4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCc1cc(=O)[nH]c(-c2ccc(CN(C)CCn3ccnc3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O.2C2HF3O2/c1-3-4-5-19-14-20(27)24-21(23-19)18-8-6-17(7-9-18)15-25(2)12-13-26-11-10-22-16-26;2*3-2(4,5)1(6)7/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,23,24,27);2*(H,6,7)
InChIKeyZPODZKOLCKLDSF-UHFFFAOYSA-N
MW593.53 g/mol
LogP4.37
Rot. Bonds9

About 4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)

4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885541) has the molecular formula C25H29F6N5O5 and a molecular weight of 593.53 g/mol. Its IUPAC name is 4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885541
Molecular FormulaC25H29F6N5O5
Molecular Weight593.53 g/mol
Exact Mass593.21
IUPAC Name4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCc1cc(=O)[nH]c(-c2ccc(CN(C)CCn3ccnc3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O.2C2HF3O2/c1-3-4-5-19-14-20(27)24-21(23-19)18-8-6-17(7-9-18)15-25(2)12-13-26-11-10-22-16-26;2*3-2(4,5)1(6)7/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,23,24,27);2*(H,6,7)
InChIKeyZPODZKOLCKLDSF-UHFFFAOYSA-N
XLogP4.37
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154889545
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-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one
CID 135966319
2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154891942
2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154890395
2-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 126755730
4-ethyl-2-[6-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137263216
1-(4-butylphenyl)-3-imidazol-1-ylpropan-1-one
CID 20518561
N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44536563
carbonic acid;1-dodecylimidazole
CID 175596781
N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 44524232
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]phenol
CID 71176034

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) (CID 154885541) is 4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) is CCCCc1cc(=O)[nH]c(-c2ccc(CN(C)CCn3ccnc3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZPODZKOLCKLDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.2C2HF3O2/c1-3-4-5-19-14-20(27)24-21(23-19)18-8-6-17(7-9-18)15-25(2)12-13-26-11-10-22-16-26;2*3-2(4,5)1(6)7/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,23,24,27);2*(H,6,7).
What are the key properties of 4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 593.53 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).