5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile

C16H13N5 — CID 90034409

IUPAC5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile
SMILESCNc1cc(-c2cc(C#N)c(-c3ccccc3)[nH]2)ncn1
InChIInChI=1S/C16H13N5/c1-18-15-8-13(19-10-20-15)14-7-12(9-17)16(21-14)11-5-3-2-4-6-11/h2-8,10,21H,1H3,(H,18,19,20)
InChIKeyWROVMMLMSXEEQJ-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.05
Rot. Bonds3

About 5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile

5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile (PubChem CID 90034409) has the molecular formula C16H13N5 and a molecular weight of 275.32 g/mol. Its IUPAC name is 5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile
PubChem CID90034409
Molecular FormulaC16H13N5
Molecular Weight275.32 g/mol
Exact Mass275.12
IUPAC Name5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile
SMILESCNc1cc(-c2cc(C#N)c(-c3ccccc3)[nH]2)ncn1
InChIInChI=1S/C16H13N5/c1-18-15-8-13(19-10-20-15)14-7-12(9-17)16(21-14)11-5-3-2-4-6-11/h2-8,10,21H,1H3,(H,18,19,20)
InChIKeyWROVMMLMSXEEQJ-UHFFFAOYSA-N
XLogP3.05
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile (CID 90034409) is 5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile is CNc1cc(-c2cc(C#N)c(-c3ccccc3)[nH]2)ncn1.
What is the InChIKey of 5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile?
The InChIKey is WROVMMLMSXEEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c1-18-15-8-13(19-10-20-15)14-7-12(9-17)16(21-14)11-5-3-2-4-6-11/h2-8,10,21H,1H3,(H,18,19,20).
What are the key properties of 5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile?
5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile has a molecular weight of 275.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(methylamino)pyrimidin-4-yl]-2-phenyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 90034409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).