3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile

C10H11N7O3 — CID 135464368

IUPAC3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N7O3/c11-3-1-5-16(6-2-4-12)8-7(17(19)20)9(18)15-10(13)14-8/h1-2,5-6H2,(H3,13,14,15,18)
InChIKeyXWGHMYPMWAFFSH-UHFFFAOYSA-N
MW277.24 g/mol
LogP-0.11
Rot. Bonds6

About 3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile

3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile (PubChem CID 135464368) has the molecular formula C10H11N7O3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile
PubChem CID135464368
Molecular FormulaC10H11N7O3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N7O3/c11-3-1-5-16(6-2-4-12)8-7(17(19)20)9(18)15-10(13)14-8/h1-2,5-6H2,(H3,13,14,15,18)
InChIKeyXWGHMYPMWAFFSH-UHFFFAOYSA-N
XLogP-0.11
TPSA165.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile (CID 135464368) is 3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile is N#CCCN(CCC#N)c1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is XWGHMYPMWAFFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O3/c11-3-1-5-16(6-2-4-12)8-7(17(19)20)9(18)15-10(13)14-8/h1-2,5-6H2,(H3,13,14,15,18).
What are the key properties of 3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile?
3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 277.24 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 135464368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).