4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile

C21H27N5O4 — CID 139638987

IUPAC4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
SMILESCn1c(=O)cc(N2CCN(CC(O)C(C)(C)Oc3ccc(C#N)cc3)CC2)[nH]c1=O
InChIInChI=1S/C21H27N5O4/c1-21(2,30-16-6-4-15(13-22)5-7-16)17(27)14-25-8-10-26(11-9-25)18-12-19(28)24(3)20(29)23-18/h4-7,12,17,27H,8-11,14H2,1-3H3,(H,23,29)
InChIKeyOYZMWXMBOUZFIB-UHFFFAOYSA-N
MW413.48 g/mol
LogP0.29
Rot. Bonds6

About 4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile

4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile (PubChem CID 139638987) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
PubChem CID139638987
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
SMILESCn1c(=O)cc(N2CCN(CC(O)C(C)(C)Oc3ccc(C#N)cc3)CC2)[nH]c1=O
InChIInChI=1S/C21H27N5O4/c1-21(2,30-16-6-4-15(13-22)5-7-16)17(27)14-25-8-10-26(11-9-25)18-12-19(28)24(3)20(29)23-18/h4-7,12,17,27H,8-11,14H2,1-3H3,(H,23,29)
InChIKeyOYZMWXMBOUZFIB-UHFFFAOYSA-N
XLogP0.29
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile
CID 139639233
3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile
CID 24734425
3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638534
N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
CID 139639253
methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
CID 139638744
6-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 19012086
4-(3-hydroxy-2-methyl-4-pyrazin-2-ylbutan-2-yl)oxybenzonitrile
CID 19895613
4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 95309818
4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 64683066
6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 19011900
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 17453704
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile (CID 139638987) is 4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile is Cn1c(=O)cc(N2CCN(CC(O)C(C)(C)Oc3ccc(C#N)cc3)CC2)[nH]c1=O.
What is the InChIKey of 4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile?
The InChIKey is OYZMWXMBOUZFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-21(2,30-16-6-4-15(13-22)5-7-16)17(27)14-25-8-10-26(11-9-25)18-12-19(28)24(3)20(29)23-18/h4-7,12,17,27H,8-11,14H2,1-3H3,(H,23,29).
What are the key properties of 4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile?
4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile has a molecular weight of 413.48 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile is sourced from PubChem (CID 139638987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).