4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile

C23H31N5O4 — CID 139639233

IUPAC4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile
SMILESCCCn1c(N2CCN(CC(O)C(C)(C)Oc3ccc(C#N)cc3)CC2)cc(=O)[nH]c1=O
InChIInChI=1S/C23H31N5O4/c1-4-9-28-21(14-20(30)25-22(28)31)27-12-10-26(11-13-27)16-19(29)23(2,3)32-18-7-5-17(15-24)6-8-18/h5-8,14,19,29H,4,9-13,16H2,1-3H3,(H,25,30,31)
InChIKeyHKBINSHIBARXDT-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.16
Rot. Bonds8

About 4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile

4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile (PubChem CID 139639233) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile
PubChem CID139639233
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile
SMILESCCCn1c(N2CCN(CC(O)C(C)(C)Oc3ccc(C#N)cc3)CC2)cc(=O)[nH]c1=O
InChIInChI=1S/C23H31N5O4/c1-4-9-28-21(14-20(30)25-22(28)31)27-12-10-26(11-13-27)16-19(29)23(2,3)32-18-7-5-17(15-24)6-8-18/h5-8,14,19,29H,4,9-13,16H2,1-3H3,(H,25,30,31)
InChIKeyHKBINSHIBARXDT-UHFFFAOYSA-N
XLogP1.16
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638534
methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
CID 139638744
N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
CID 139639253
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
6-tert-butyl-1-propylpyrimidine-2,4-dione
CID 121206645
4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 64683066
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
4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile
CID 55498249
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile (CID 139639233) is 4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile is CCCn1c(N2CCN(CC(O)C(C)(C)Oc3ccc(C#N)cc3)CC2)cc(=O)[nH]c1=O.
What is the InChIKey of 4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile?
The InChIKey is HKBINSHIBARXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-4-9-28-21(14-20(30)25-22(28)31)27-12-10-26(11-13-27)16-19(29)23(2,3)32-18-7-5-17(15-24)6-8-18/h5-8,14,19,29H,4,9-13,16H2,1-3H3,(H,25,30,31).
What are the key properties of 4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile?
4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile has a molecular weight of 441.53 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile is sourced from PubChem (CID 139639233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).