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

C19H16ClN5 — CID 112918160

IUPAC3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2cccc(C#N)c2)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H16ClN5/c1-13-9-18(24-17-4-2-3-15(10-17)11-21)25-19(23-13)22-12-14-5-7-16(20)8-6-14/h2-10H,12H2,1H3,(H2,22,23,24,25)
InChIKeyQZZWGRMMWINLLR-UHFFFAOYSA-N
MW349.83 g/mol
LogP4.67
Rot. Bonds5

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

3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112918160) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112918160
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2cccc(C#N)c2)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H16ClN5/c1-13-9-18(24-17-4-2-3-15(10-17)11-21)25-19(23-13)22-12-14-5-7-16(20)8-6-14/h2-10H,12H2,1H3,(H2,22,23,24,25)
InChIKeyQZZWGRMMWINLLR-UHFFFAOYSA-N
XLogP4.67
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918663
3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112950728
3-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930211
3-[[4-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930175
3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112908070
3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112950591
3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921451
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
N-[(4-chlorophenyl)methyl]-4,6-dimethylpyrimidin-2-amine chloride
CID 53351957
3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930338
3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112908648

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112918160) is 3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile is Cc1cc(Nc2cccc(C#N)c2)nc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QZZWGRMMWINLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c1-13-9-18(24-17-4-2-3-15(10-17)11-21)25-19(23-13)22-12-14-5-7-16(20)8-6-14/h2-10H,12H2,1H3,(H2,22,23,24,25).
What are the key properties of 3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 349.83 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112918160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).