3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile

C18H24N10O6 — CID 69144355

IUPAC3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile
SMILESCOc1nc(NCCC#N)nc(OC)c1N.COc1nc(NCCC#N)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O4.C9H13N5O2/c1-17-7-6(14(15)16)8(18-2)13-9(12-7)11-5-3-4-10;1-15-7-6(11)8(16-2)14-9(13-7)12-5-3-4-10/h3,5H2,1-2H3,(H,11,12,13);3,5,11H2,1-2H3,(H,12,13,14)
InChIKeyAKCIMVVFRURAET-UHFFFAOYSA-N
MW476.45 g/mol
LogP1.13
Rot. Bonds11

About 3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile

3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile (PubChem CID 69144355) has the molecular formula C18H24N10O6 and a molecular weight of 476.45 g/mol. Its IUPAC name is 3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile
PubChem CID69144355
Molecular FormulaC18H24N10O6
Molecular Weight476.45 g/mol
Exact Mass476.19
IUPAC Name3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile
SMILESCOc1nc(NCCC#N)nc(OC)c1N.COc1nc(NCCC#N)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O4.C9H13N5O2/c1-17-7-6(14(15)16)8(18-2)13-9(12-7)11-5-3-4-10;1-15-7-6(11)8(16-2)14-9(13-7)12-5-3-4-10/h3,5H2,1-2H3,(H,11,12,13);3,5,11H2,1-2H3,(H,12,13,14)
InChIKeyAKCIMVVFRURAET-UHFFFAOYSA-N
XLogP1.13
TPSA229.28 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile?
The IUPAC name of 3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile (CID 69144355) is 3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile is COc1nc(NCCC#N)nc(OC)c1N.COc1nc(NCCC#N)nc(OC)c1[N+](=O)[O-].
What is the InChIKey of 3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile?
The InChIKey is AKCIMVVFRURAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4.C9H13N5O2/c1-17-7-6(14(15)16)8(18-2)13-9(12-7)11-5-3-4-10;1-15-7-6(11)8(16-2)14-9(13-7)12-5-3-4-10/h3,5H2,1-2H3,(H,11,12,13);3,5,11H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile?
3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile has a molecular weight of 476.45 g/mol, XLogP of 1.13, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile is sourced from PubChem (CID 69144355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).