3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile

C19H17N5 — CID 44525750

IUPAC3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1ccc(Nc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C19H17N5/c1-13-6-8-16(9-7-13)23-19-21-14(2)10-18(24-19)22-17-5-3-4-15(11-17)12-20/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyWMJRWCPRYSOCHF-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.45
Rot. Bonds4

About 3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile

3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 44525750) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID44525750
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1ccc(Nc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C19H17N5/c1-13-6-8-16(9-7-13)23-19-21-14(2)10-18(24-19)22-17-5-3-4-15(11-17)12-20/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyWMJRWCPRYSOCHF-UHFFFAOYSA-N
XLogP4.45
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 44525750) is 3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile is Cc1ccc(Nc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1.
What is the InChIKey of 3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is WMJRWCPRYSOCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-13-6-8-16(9-7-13)23-19-21-14(2)10-18(24-19)22-17-5-3-4-15(11-17)12-20/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 44525750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).