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

C17H14N6O2 — CID 6539306

IUPAC3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile
SMILESCc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H14N6O2/c1-10-15(9-18)20-11(2)16(10)14-6-7-19-17(22-14)21-12-4-3-5-13(8-12)23(24)25/h3-8,20H,1-2H3,(H,19,21,22)
InChIKeyQMDPRICJPXKZCF-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.61
Rot. Bonds4

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

3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 6539306) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile
PubChem CID6539306
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile
SMILESCc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H14N6O2/c1-10-15(9-18)20-11(2)16(10)14-6-7-19-17(22-14)21-12-4-3-5-13(8-12)23(24)25/h3-8,20H,1-2H3,(H,19,21,22)
InChIKeyQMDPRICJPXKZCF-UHFFFAOYSA-N
XLogP3.61
TPSA120.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.61
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-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile (CID 6539306) is 3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile is Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is QMDPRICJPXKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c1-10-15(9-18)20-11(2)16(10)14-6-7-19-17(22-14)21-12-4-3-5-13(8-12)23(24)25/h3-8,20H,1-2H3,(H,19,21,22).
What are the key properties of 3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile?
3,5-dimethyl-4-[2-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 334.34 g/mol, XLogP of 3.61, 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-(3-nitroanilino)pyrimidin-4-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 6539306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).