2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one

C21H28N4O2 — CID 135966319

IUPAC2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one
SMILESCCCCc1cc(=O)[nH]c(-c2ccc(CN3CCN(C(C)=O)CC3)cc2)n1
InChIInChI=1S/C21H28N4O2/c1-3-4-5-19-14-20(27)23-21(22-19)18-8-6-17(7-9-18)15-24-10-12-25(13-11-24)16(2)26/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,22,23,27)
InChIKeyVZBSRWXTWAJUBJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.44
Rot. Bonds6

About 2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one

2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one (PubChem CID 135966319) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one
PubChem CID135966319
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one
SMILESCCCCc1cc(=O)[nH]c(-c2ccc(CN3CCN(C(C)=O)CC3)cc2)n1
InChIInChI=1S/C21H28N4O2/c1-3-4-5-19-14-20(27)23-21(22-19)18-8-6-17(7-9-18)15-24-10-12-25(13-11-24)16(2)26/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,22,23,27)
InChIKeyVZBSRWXTWAJUBJ-UHFFFAOYSA-N
XLogP2.44
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one
CID 135884235
4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154889545
4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135915511
2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
CID 135966300
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135933353
2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid
CID 164663616
[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 136766157
4-butyl-2-[4-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenyl]-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154885541
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
CID 135882136
2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one
CID 136938589
2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154890395

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one (CID 135966319) is 2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one is CCCCc1cc(=O)[nH]c(-c2ccc(CN3CCN(C(C)=O)CC3)cc2)n1.
What is the InChIKey of 2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one?
The InChIKey is VZBSRWXTWAJUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-4-5-19-14-20(27)23-21(22-19)18-8-6-17(7-9-18)15-24-10-12-25(13-11-24)16(2)26/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,22,23,27).
What are the key properties of 2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one?
2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one has a molecular weight of 368.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135966319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).