[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate

C21H20N4O4 — CID 9147891

IUPAC[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate
SMILESCc1cc(C)c([N+](=O)[O-])c(C(=O)Oc2cccc(Nc3nc(C)cc(C)n3)c2)c1
InChIInChI=1S/C21H20N4O4/c1-12-8-13(2)19(25(27)28)18(9-12)20(26)29-17-7-5-6-16(11-17)24-21-22-14(3)10-15(4)23-21/h5-11H,1-4H3,(H,22,23,24)
InChIKeyVTNDUYYUCONJLU-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.58
Rot. Bonds5

About [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate (PubChem CID 9147891) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate.

Molecular Properties

Compound Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate
PubChem CID9147891
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate
SMILESCc1cc(C)c([N+](=O)[O-])c(C(=O)Oc2cccc(Nc3nc(C)cc(C)n3)c2)c1
InChIInChI=1S/C21H20N4O4/c1-12-8-13(2)19(25(27)28)18(9-12)20(26)29-17-7-5-6-16(11-17)24-21-22-14(3)10-15(4)23-21/h5-11H,1-4H3,(H,22,23,24)
InChIKeyVTNDUYYUCONJLU-UHFFFAOYSA-N
XLogP4.58
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate?
The IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate (CID 9147891) is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate.
What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate?
The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate is Cc1cc(C)c([N+](=O)[O-])c(C(=O)Oc2cccc(Nc3nc(C)cc(C)n3)c2)c1.
What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate?
The InChIKey is VTNDUYYUCONJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-12-8-13(2)19(25(27)28)18(9-12)20(26)29-17-7-5-6-16(11-17)24-21-22-14(3)10-15(4)23-21/h5-11H,1-4H3,(H,22,23,24).
What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate?
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate has a molecular weight of 392.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate is sourced from PubChem (CID 9147891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).