3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile

C18H22N4 — CID 133409283

IUPAC3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCC(C)c1cc(NCc2cccc(C#N)c2)nc(C(C)C)n1
InChIInChI=1S/C18H22N4/c1-12(2)16-9-17(22-18(21-16)13(3)4)20-11-15-7-5-6-14(8-15)10-19/h5-9,12-13H,11H2,1-4H3,(H,20,21,22)
InChIKeyKPAXVAUCLYVLAJ-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.21
Rot. Bonds5

About 3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile

3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 133409283) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID133409283
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCC(C)c1cc(NCc2cccc(C#N)c2)nc(C(C)C)n1
InChIInChI=1S/C18H22N4/c1-12(2)16-9-17(22-18(21-16)13(3)4)20-11-15-7-5-6-14(8-15)10-19/h5-9,12-13H,11H2,1-4H3,(H,20,21,22)
InChIKeyKPAXVAUCLYVLAJ-UHFFFAOYSA-N
XLogP4.21
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,6-di(propan-2-yl)pyrimidin-4-amine
CID 133409051
3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
CID 80647387
3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80546842
N-ethyl-2,6-di(propan-2-yl)pyrimidin-4-amine
CID 62191637
3-[[(6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]methyl]benzonitrile
CID 176504914
N-[(3-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine
CID 43428292
4-N-[(3-bromophenyl)methyl]-6-N-ethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80961112
3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 106771724
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 113352961
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646

Frequently Asked Questions

What is the IUPAC name of 3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile (CID 133409283) is 3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile is CC(C)c1cc(NCc2cccc(C#N)c2)nc(C(C)C)n1.
What is the InChIKey of 3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is KPAXVAUCLYVLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-12(2)16-9-17(22-18(21-16)13(3)4)20-11-15-7-5-6-14(8-15)10-19/h5-9,12-13H,11H2,1-4H3,(H,20,21,22).
What are the key properties of 3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile?
3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 294.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 133409283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).