4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile

C18H20N6O — CID 133489434

IUPAC4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCN1CCN(c2cc(N(C)Cc3ccc(C#N)cc3)ncn2)CC1=O
InChIInChI=1S/C18H20N6O/c1-22-7-8-24(12-18(22)25)17-9-16(20-13-21-17)23(2)11-15-5-3-14(10-19)4-6-15/h3-6,9,13H,7-8,11-12H2,1-2H3
InChIKeyNJFGZEODHUJAIM-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.26
Rot. Bonds4

About 4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile

4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 133489434) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID133489434
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCN1CCN(c2cc(N(C)Cc3ccc(C#N)cc3)ncn2)CC1=O
InChIInChI=1S/C18H20N6O/c1-22-7-8-24(12-18(22)25)17-9-16(20-13-21-17)23(2)11-15-5-3-14(10-19)4-6-15/h3-6,9,13H,7-8,11-12H2,1-2H3
InChIKeyNJFGZEODHUJAIM-UHFFFAOYSA-N
XLogP1.26
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[3-(4-Acetylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl-(2,2-dimethylpropyl)amino]pyrimidine-2-carbonitrile
CID 9980918
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
2-[4-(4-Methylbenzoyl)piperazin-1-yl]pyrimidine
CID 903798
4-(4-Pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile
CID 2423076
N-benzyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 2546490
N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861
4-((2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-ylamino)methyl)benzonitrile
CID 46228158
3-Benzyl-9-(pyrimidine-2-carbonyl)-3,9-diazaspiro[5.5]undecane
CID 52945255
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654567
3-(4-Benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109026957
US20230271937, Example A7-36
CID 156497103
US20230271937, Example A7-50
CID 156497115

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile (CID 133489434) is 4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile is CN1CCN(c2cc(N(C)Cc3ccc(C#N)cc3)ncn2)CC1=O.
What is the InChIKey of 4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is NJFGZEODHUJAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-22-7-8-24(12-18(22)25)17-9-16(20-13-21-17)23(2)11-15-5-3-14(10-19)4-6-15/h3-6,9,13H,7-8,11-12H2,1-2H3.
What are the key properties of 4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 336.40 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 133489434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).