2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile

C24H33N5O3 — CID 19011886

IUPAC2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile
SMILESCC(C)n1c(N2CCN(CCCOc3ccccc3C#N)CC2)cc(=O)n(C(C)C)c1=O
InChIInChI=1S/C24H33N5O3/c1-18(2)28-22(16-23(30)29(19(3)4)24(28)31)27-13-11-26(12-14-27)10-7-15-32-21-9-6-5-8-20(21)17-25/h5-6,8-9,16,18-19H,7,10-15H2,1-4H3
InChIKeyZDLPYPLEJCKTER-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.63
Rot. Bonds8

About 2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile

2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile (PubChem CID 19011886) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile
PubChem CID19011886
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile
SMILESCC(C)n1c(N2CCN(CCCOc3ccccc3C#N)CC2)cc(=O)n(C(C)C)c1=O
InChIInChI=1S/C24H33N5O3/c1-18(2)28-22(16-23(30)29(19(3)4)24(28)31)27-13-11-26(12-14-27)10-7-15-32-21-9-6-5-8-20(21)17-25/h5-6,8-9,16,18-19H,7,10-15H2,1-4H3
InChIKeyZDLPYPLEJCKTER-UHFFFAOYSA-N
XLogP2.63
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2992837
2-[3-(2-oxo-1-pyridinyl)propoxy]benzonitrile
CID 43289161
2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068
6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 19011810
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile
CID 136574461
1,3-dimethyl-6-[4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19011897
2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 175765241
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile
CID 104511822
1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride
CID 19012089

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile (CID 19011886) is 2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile is CC(C)n1c(N2CCN(CCCOc3ccccc3C#N)CC2)cc(=O)n(C(C)C)c1=O.
What is the InChIKey of 2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile?
The InChIKey is ZDLPYPLEJCKTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-18(2)28-22(16-23(30)29(19(3)4)24(28)31)27-13-11-26(12-14-27)10-7-15-32-21-9-6-5-8-20(21)17-25/h5-6,8-9,16,18-19H,7,10-15H2,1-4H3.
What are the key properties of 2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile?
2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile has a molecular weight of 439.56 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 19011886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).