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

C17H19N5O2 — CID 24734425

IUPAC3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(N2CCN(Cc3cccc(C#N)c3)CC2)[nH]c1=O
InChIInChI=1S/C17H19N5O2/c1-20-16(23)10-15(19-17(20)24)22-7-5-21(6-8-22)12-14-4-2-3-13(9-14)11-18/h2-4,9-10H,5-8,12H2,1H3,(H,19,24)
InChIKeyUCAPLPSGXKNVBO-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.27
Rot. Bonds3

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

3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 24734425) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID24734425
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(N2CCN(Cc3cccc(C#N)c3)CC2)[nH]c1=O
InChIInChI=1S/C17H19N5O2/c1-20-16(23)10-15(19-17(20)24)22-7-5-21(6-8-22)12-14-4-2-3-13(9-14)11-18/h2-4,9-10H,5-8,12H2,1H3,(H,19,24)
InChIKeyUCAPLPSGXKNVBO-UHFFFAOYSA-N
XLogP0.27
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 24734433
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile
CID 141182440
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-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile
CID 90908861
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 154755513
4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
CID 18545464
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile (CID 24734425) is 3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile is Cn1c(=O)cc(N2CCN(Cc3cccc(C#N)c3)CC2)[nH]c1=O.
What is the InChIKey of 3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is UCAPLPSGXKNVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-20-16(23)10-15(19-17(20)24)22-7-5-21(6-8-22)12-14-4-2-3-13(9-14)11-18/h2-4,9-10H,5-8,12H2,1H3,(H,19,24).
What are the key properties of 3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile?
3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 325.37 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24734425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).