6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate

C28H34N4O6 — CID 76639767

IUPAC6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate
SMILESCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)NCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C28H34N4O6/c1-21-20-22(2)31-27(30-21)38-25(26(33)29-18-12-4-5-13-19-37-32(34)35)28(36-3,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,20,25H,4-5,12-13,18-19H2,1-3H3,(H,29,33)
InChIKeyRTLJAMHISZPERR-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.32
Rot. Bonds15

About 6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate

6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate (PubChem CID 76639767) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate.

Molecular Properties

Compound Name6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate
PubChem CID76639767
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Name6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate
SMILESCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)NCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C28H34N4O6/c1-21-20-22(2)31-27(30-21)38-25(26(33)29-18-12-4-5-13-19-37-32(34)35)28(36-3,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,20,25H,4-5,12-13,18-19H2,1-3H3,(H,29,33)
InChIKeyRTLJAMHISZPERR-UHFFFAOYSA-N
XLogP4.32
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate?
The IUPAC name of 6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate (CID 76639767) is 6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate.
What is the SMILES notation for 6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate?
The canonical SMILES for 6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate is COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)NCCCCCCO[N+](=O)[O-].
What is the InChIKey of 6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate?
The InChIKey is RTLJAMHISZPERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-21-20-22(2)31-27(30-21)38-25(26(33)29-18-12-4-5-13-19-37-32(34)35)28(36-3,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,20,25H,4-5,12-13,18-19H2,1-3H3,(H,29,33).
What are the key properties of 6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate?
6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate has a molecular weight of 522.60 g/mol, XLogP of 4.32, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]amino]hexyl nitrate is sourced from PubChem (CID 76639767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).