4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile

C20H19N5 — CID 112860551

IUPAC4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile
SMILESCCN(Cc1ccccc1)c1cc(Nc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C20H19N5/c1-2-25(14-17-6-4-3-5-7-17)20-12-19(22-15-23-20)24-18-10-8-16(13-21)9-11-18/h3-12,15H,2,14H2,1H3,(H,22,23,24)
InChIKeyJLKKCQYOLKPTBN-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.12
Rot. Bonds6

About 4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile

4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112860551) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112860551
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile
SMILESCCN(Cc1ccccc1)c1cc(Nc2ccc(C#N)cc2)ncn1
InChIInChI=1S/C20H19N5/c1-2-25(14-17-6-4-3-5-7-17)20-12-19(22-15-23-20)24-18-10-8-16(13-21)9-11-18/h3-12,15H,2,14H2,1H3,(H,22,23,24)
InChIKeyJLKKCQYOLKPTBN-UHFFFAOYSA-N
XLogP4.12
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112873203
4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860541
4-N-benzyl-6-N-(2-bromophenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860538
4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865429
1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112860525
4-N-benzyl-4-N-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112859473
6-N-[4-(diethylamino)phenyl]-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112865025
4-N-benzyl-4-N-ethyl-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859705
2-[benzyl(ethyl)amino]-N-(4-cyanophenyl)pyrimidine-5-carboxamide
CID 109258516
4-N,6-N-dibenzyl-4-N-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 112859420
4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860547
4-N-benzyl-4-N-ethyl-6-N-[(2-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860053

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile (CID 112860551) is 4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile is CCN(Cc1ccccc1)c1cc(Nc2ccc(C#N)cc2)ncn1.
What is the InChIKey of 4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JLKKCQYOLKPTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-2-25(14-17-6-4-3-5-7-17)20-12-19(22-15-23-20)24-18-10-8-16(13-21)9-11-18/h3-12,15H,2,14H2,1H3,(H,22,23,24).
What are the key properties of 4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile?
4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112860551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).