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

C16H13N7 — CID 172624343

IUPAC2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nccc(Nc2cc(Nc3ccccc3C#N)ncn2)n1
InChIInChI=1S/C16H13N7/c1-11-18-7-6-14(21-11)23-16-8-15(19-10-20-16)22-13-5-3-2-4-12(13)9-17/h2-8,10H,1H3,(H2,18,19,20,21,22,23)
InChIKeyUSUYAMRRLQZKIC-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.93
Rot. Bonds4

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

2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 172624343) has the molecular formula C16H13N7 and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID172624343
Molecular FormulaC16H13N7
Molecular Weight303.33 g/mol
Exact Mass303.12
IUPAC Name2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nccc(Nc2cc(Nc3ccccc3C#N)ncn2)n1
InChIInChI=1S/C16H13N7/c1-11-18-7-6-14(21-11)23-16-8-15(19-10-20-16)22-13-5-3-2-4-12(13)9-17/h2-8,10H,1H3,(H2,18,19,20,21,22,23)
InChIKeyUSUYAMRRLQZKIC-UHFFFAOYSA-N
XLogP2.93
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865526
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112902763
2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878078
2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112883798
2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878544
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile
CID 112867162
2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112898203
2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112901682

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile (CID 172624343) is 2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile is Cc1nccc(Nc2cc(Nc3ccccc3C#N)ncn2)n1.
What is the InChIKey of 2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is USUYAMRRLQZKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7/c1-11-18-7-6-14(21-11)23-16-8-15(19-10-20-16)22-13-5-3-2-4-12(13)9-17/h2-8,10H,1H3,(H2,18,19,20,21,22,23).
What are the key properties of 2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile?
2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 303.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 172624343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).