4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile

C19H13N5 — CID 162660571

IUPAC4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
SMILESCc1cc(Nc2ccc(C#N)c(C#N)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C19H13N5/c1-13-9-18(24-19(22-13)14-5-3-2-4-6-14)23-17-8-7-15(11-20)16(10-17)12-21/h2-10H,1H3,(H,22,23,24)
InChIKeyIJFNBSAYLVYVEV-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.94
Rot. Bonds3

About 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile

4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile (PubChem CID 162660571) has the molecular formula C19H13N5 and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
PubChem CID162660571
Molecular FormulaC19H13N5
Molecular Weight311.35 g/mol
Exact Mass311.12
IUPAC Name4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
SMILESCc1cc(Nc2ccc(C#N)c(C#N)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C19H13N5/c1-13-9-18(24-19(22-13)14-5-3-2-4-6-14)23-17-8-7-15(11-20)16(10-17)12-21/h2-10H,1H3,(H,22,23,24)
InChIKeyIJFNBSAYLVYVEV-UHFFFAOYSA-N
XLogP3.94
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile (CID 162660571) is 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile is Cc1cc(Nc2ccc(C#N)c(C#N)c2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile?
The InChIKey is IJFNBSAYLVYVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5/c1-13-9-18(24-19(22-13)14-5-3-2-4-6-14)23-17-8-7-15(11-20)16(10-17)12-21/h2-10H,1H3,(H,22,23,24).
What are the key properties of 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile?
4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile has a molecular weight of 311.35 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-phenylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 162660571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).