4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine

C14H12N4 — CID 5204874

IUPAC4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine
SMILESNc1nccc(-c2ccc(-n3cccc3)cc2)n1
InChIInChI=1S/C14H12N4/c15-14-16-8-7-13(17-14)11-3-5-12(6-4-11)18-9-1-2-10-18/h1-10H,(H2,15,16,17)
InChIKeyVBADHXGDEDXSBS-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.52
Rot. Bonds2

About 4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine

4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine (PubChem CID 5204874) has the molecular formula C14H12N4 and a molecular weight of 236.28 g/mol. Its IUPAC name is 4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine
PubChem CID5204874
Molecular FormulaC14H12N4
Molecular Weight236.28 g/mol
Exact Mass236.11
IUPAC Name4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine
SMILESNc1nccc(-c2ccc(-n3cccc3)cc2)n1
InChIInChI=1S/C14H12N4/c15-14-16-8-7-13(17-14)11-3-5-12(6-4-11)18-9-1-2-10-18/h1-10H,(H2,15,16,17)
InChIKeyVBADHXGDEDXSBS-UHFFFAOYSA-N
XLogP2.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine (CID 5204874) is 4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine is Nc1nccc(-c2ccc(-n3cccc3)cc2)n1.
What is the InChIKey of 4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is VBADHXGDEDXSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4/c15-14-16-8-7-13(17-14)11-3-5-12(6-4-11)18-9-1-2-10-18/h1-10H,(H2,15,16,17).
What are the key properties of 4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine?
4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 236.28 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrrol-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 5204874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).