4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile

C21H21N5 — CID 112900070

IUPAC4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)N(Cc1ccccc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H21N5/c1-16(2)26(15-18-6-4-3-5-7-18)20-12-13-23-21(25-20)24-19-10-8-17(14-22)9-11-19/h3-13,16H,15H2,1-2H3,(H,23,24,25)
InChIKeyOIOTXAXDNDOZPU-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.51
Rot. Bonds6

About 4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112900070) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112900070
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)N(Cc1ccccc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H21N5/c1-16(2)26(15-18-6-4-3-5-7-18)20-12-13-23-21(25-20)24-19-10-8-17(14-22)9-11-19/h3-13,16H,15H2,1-2H3,(H,23,24,25)
InChIKeyOIOTXAXDNDOZPU-UHFFFAOYSA-N
XLogP4.51
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-benzyl-2-N-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900009
4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900027
4-N-benzyl-4-N-propan-2-yl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893856
methyl 3-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900053
4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882729
4-N-benzyl-4-N-propan-2-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893329
4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112891807
5-N-benzyl-3-N-phenyl-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959376
N-benzyl-2-chloro-N-propan-2-ylpyrimidin-4-amine
CID 55065278
2-N,4-N-dibenzyl-2-N-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112891002
5-N-benzyl-3-N-(4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959379
N-benzyl-2-(3-cyanoanilino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109311728

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile (CID 112900070) is 4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile is CC(C)N(Cc1ccccc1)c1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is OIOTXAXDNDOZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-16(2)26(15-18-6-4-3-5-7-18)20-12-13-23-21(25-20)24-19-10-8-17(14-22)9-11-19/h3-13,16H,15H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 343.43 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112900070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).