2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile

C19H16N8O — CID 70978927

IUPAC2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1nc2cccn2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H16N8O/c1-12(23-16-13(10-20)11-22-18(21)25-16)17-24-15-8-5-9-26(15)19(28)27(17)14-6-3-2-4-7-14/h2-9,11-12H,1H3,(H3,21,22,23,25)
InChIKeyZJDMWNNMBVOHPS-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.90
Rot. Bonds4

About 2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 70978927) has the molecular formula C19H16N8O and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID70978927
Molecular FormulaC19H16N8O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1nc2cccn2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H16N8O/c1-12(23-16-13(10-20)11-22-18(21)25-16)17-24-15-8-5-9-26(15)19(28)27(17)14-6-3-2-4-7-14/h2-9,11-12H,1H3,(H3,21,22,23,25)
InChIKeyZJDMWNNMBVOHPS-UHFFFAOYSA-N
XLogP1.90
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
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2-amino-4-[[(1S)-1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile (CID 70978927) is 2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1nc2cccn2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is ZJDMWNNMBVOHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O/c1-12(23-16-13(10-20)11-22-18(21)25-16)17-24-15-8-5-9-26(15)19(28)27(17)14-6-3-2-4-7-14/h2-9,11-12H,1H3,(H3,21,22,23,25).
What are the key properties of 2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 372.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(4-oxo-3-phenylpyrrolo[1,2-a][1,3,5]triazin-2-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70978927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).