3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile

C18H16N6O2 — CID 6539307

IUPAC3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N6O2/c1-10-4-5-13(8-16(10)24(25)26)22-18-20-7-6-14(23-18)17-11(2)15(9-19)21-12(17)3/h4-8,21H,1-3H3,(H,20,22,23)
InChIKeyVAIKGIPWMFDXHE-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.92
Rot. Bonds4

About 3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile

3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 6539307) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile
PubChem CID6539307
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N6O2/c1-10-4-5-13(8-16(10)24(25)26)22-18-20-7-6-14(23-18)17-11(2)15(9-19)21-12(17)3/h4-8,21H,1-3H3,(H,20,22,23)
InChIKeyVAIKGIPWMFDXHE-UHFFFAOYSA-N
XLogP3.92
TPSA120.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile (CID 6539307) is 3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile is Cc1ccc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is VAIKGIPWMFDXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-10-4-5-13(8-16(10)24(25)26)22-18-20-7-6-14(23-18)17-11(2)15(9-19)21-12(17)3/h4-8,21H,1-3H3,(H,20,22,23).
What are the key properties of 3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile?
3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 348.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 6539307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).