4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C18H21N5O2 — CID 35869067

IUPAC4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCN(Cc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C18H21N5O2/c1-20-16(15(12-19)17(24)21(2)18(20)25)23-10-8-22(9-11-23)13-14-6-4-3-5-7-14/h3-7H,8-11,13H2,1-2H3
InChIKeyMOJPJVNMBVZISL-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.28
Rot. Bonds3

About 4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 35869067) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID35869067
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCN(Cc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C18H21N5O2/c1-20-16(15(12-19)17(24)21(2)18(20)25)23-10-8-22(9-11-23)13-14-6-4-3-5-7-14/h3-7H,8-11,13H2,1-2H3
InChIKeyMOJPJVNMBVZISL-UHFFFAOYSA-N
XLogP0.28
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 17449906
1,3-dimethyl-2,4-dioxo-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 133308264
4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 95309818
2-[4-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 35919090
4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 55485224
4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 47089484
6-(4-benzylpiperazin-1-yl)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 3851152
1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile
CID 56797238
6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 5264276
1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 154788164
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 6315815

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 35869067) is 4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(N2CCN(Cc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is MOJPJVNMBVZISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-20-16(15(12-19)17(24)21(2)18(20)25)23-10-8-22(9-11-23)13-14-6-4-3-5-7-14/h3-7H,8-11,13H2,1-2H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 35869067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).