1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile

C16H14N6 — CID 5329445

IUPAC1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile
SMILESCc1cc(C)cc(Nc2nccc(-n3ccnc3C#N)n2)c1
InChIInChI=1S/C16H14N6/c1-11-7-12(2)9-13(8-11)20-16-19-4-3-14(21-16)22-6-5-18-15(22)10-17/h3-9H,1-2H3,(H,19,20,21)
InChIKeyFKSNGMRDHNSAAX-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.89
Rot. Bonds3

About 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile

1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile (PubChem CID 5329445) has the molecular formula C16H14N6 and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile
PubChem CID5329445
Molecular FormulaC16H14N6
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile
SMILESCc1cc(C)cc(Nc2nccc(-n3ccnc3C#N)n2)c1
InChIInChI=1S/C16H14N6/c1-11-7-12(2)9-13(8-11)20-16-19-4-3-14(21-16)22-6-5-18-15(22)10-17/h3-9H,1-2H3,(H,19,20,21)
InChIKeyFKSNGMRDHNSAAX-UHFFFAOYSA-N
XLogP2.89
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile?
The IUPAC name of 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile (CID 5329445) is 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile.
What is the SMILES notation for 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile?
The canonical SMILES for 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile is Cc1cc(C)cc(Nc2nccc(-n3ccnc3C#N)n2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile?
The InChIKey is FKSNGMRDHNSAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6/c1-11-7-12(2)9-13(8-11)20-16-19-4-3-14(21-16)22-6-5-18-15(22)10-17/h3-9H,1-2H3,(H,19,20,21).
What are the key properties of 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile?
1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile has a molecular weight of 290.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazole-2-carbonitrile is sourced from PubChem (CID 5329445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).