2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide

C18H16N6O3 — CID 166522289

IUPAC2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCC(O)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc3ccccc3n12
InChIInChI=1S/C18H16N6O3/c1-11(25)17-22-23(9-16(26)21-15-6-7-19-10-20-15)18(27)14-8-12-4-2-3-5-13(12)24(14)17/h2-8,10-11,25H,9H2,1H3,(H,19,20,21,26)
InChIKeyNMADEKKLOKSYSZ-UHFFFAOYSA-N
MW364.37 g/mol
LogP1.13
Rot. Bonds4

About 2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide

2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide (PubChem CID 166522289) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide
PubChem CID166522289
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC Name2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCC(O)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc3ccccc3n12
InChIInChI=1S/C18H16N6O3/c1-11(25)17-22-23(9-16(26)21-15-6-7-19-10-20-15)18(27)14-8-12-4-2-3-5-13(12)24(14)17/h2-8,10-11,25H,9H2,1H3,(H,19,20,21,26)
InChIKeyNMADEKKLOKSYSZ-UHFFFAOYSA-N
XLogP1.13
TPSA114.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide (CID 166522289) is 2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide is CC(O)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc3ccccc3n12.
What is the InChIKey of 2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide?
The InChIKey is NMADEKKLOKSYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c1-11(25)17-22-23(9-16(26)21-15-6-7-19-10-20-15)18(27)14-8-12-4-2-3-5-13(12)24(14)17/h2-8,10-11,25H,9H2,1H3,(H,19,20,21,26).
What are the key properties of 2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide?
2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide has a molecular weight of 364.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 166522289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).