3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile

C19H17N5 — CID 112871646

IUPAC3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(NCc2ccccc2)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H17N5/c1-14-22-18(21-13-15-6-3-2-4-7-15)11-19(23-14)24-17-9-5-8-16(10-17)12-20/h2-11H,13H2,1H3,(H2,21,22,23,24)
InChIKeyQDWCDTBLHHBNPA-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.01
Rot. Bonds5

About 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile

3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112871646) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112871646
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(NCc2ccccc2)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H17N5/c1-14-22-18(21-13-15-6-3-2-4-7-15)11-19(23-14)24-17-9-5-8-16(10-17)12-20/h2-11H,13H2,1H3,(H2,21,22,23,24)
InChIKeyQDWCDTBLHHBNPA-UHFFFAOYSA-N
XLogP4.01
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871603
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
2-methyl-6-N-[(4-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112871962
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877795
6-N-benzyl-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112871574
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
4-[[6-(benzylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881231
3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918663
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112879076
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112868777

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112871646) is 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1nc(NCc2ccccc2)cc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QDWCDTBLHHBNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-14-22-18(21-13-15-6-3-2-4-7-15)11-19(23-14)24-17-9-5-8-16(10-17)12-20/h2-11H,13H2,1H3,(H2,21,22,23,24).
What are the key properties of 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112871646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).