3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile

C22H20N4 — CID 123227805

IUPAC3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESCc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C22H20N4/c1-15-24-21(18-9-4-6-16(12-18)14-23)13-22(25-15)26-20-11-5-8-17-7-2-3-10-19(17)20/h2-4,6-7,9-10,12-13,20H,5,8,11H2,1H3,(H,24,25,26)/t20-/m1/s1
InChIKeyAKVKFSWWJZIHDN-HXUWFJFHSA-N
MW340.43 g/mol
LogP4.81
Rot. Bonds3

About 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile

3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 123227805) has the molecular formula C22H20N4 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID123227805
Molecular FormulaC22H20N4
Molecular Weight340.43 g/mol
Exact Mass340.17
IUPAC Name3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile
SMILESCc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C22H20N4/c1-15-24-21(18-9-4-6-16(12-18)14-23)13-22(25-15)26-20-11-5-8-17-7-2-3-10-19(17)20/h2-4,6-7,9-10,12-13,20H,5,8,11H2,1H3,(H,24,25,26)/t20-/m1/s1
InChIKeyAKVKFSWWJZIHDN-HXUWFJFHSA-N
XLogP4.81
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile (CID 123227805) is 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile is Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is AKVKFSWWJZIHDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N4/c1-15-24-21(18-9-4-6-16(12-18)14-23)13-22(25-15)26-20-11-5-8-17-7-2-3-10-19(17)20/h2-4,6-7,9-10,12-13,20H,5,8,11H2,1H3,(H,24,25,26)/t20-/m1/s1.
What are the key properties of 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile?
3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 340.43 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 123227805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).