2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine

C13H15N4O2- — CID 140961349

IUPAC2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine
SMILESCC(C)Oc1cncnc1-c1ccc(N)c(N[O-])c1
InChIInChI=1S/C13H15N4O2/c1-8(2)19-12-6-15-7-16-13(12)9-3-4-10(14)11(5-9)17-18/h3-8,17H,14H2,1-2H3/q-1
InChIKeyJDZGUQYWLWMTPA-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.42
Rot. Bonds4

About 2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine

2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine (PubChem CID 140961349) has the molecular formula C13H15N4O2- and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine
PubChem CID140961349
Molecular FormulaC13H15N4O2-
Molecular Weight259.29 g/mol
Exact Mass259.12
IUPAC Name2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine
SMILESCC(C)Oc1cncnc1-c1ccc(N)c(N[O-])c1
InChIInChI=1S/C13H15N4O2/c1-8(2)19-12-6-15-7-16-13(12)9-3-4-10(14)11(5-9)17-18/h3-8,17H,14H2,1-2H3/q-1
InChIKeyJDZGUQYWLWMTPA-UHFFFAOYSA-N
XLogP2.42
TPSA96.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine?
The IUPAC name of 2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine (CID 140961349) is 2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine?
The canonical SMILES for 2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine is CC(C)Oc1cncnc1-c1ccc(N)c(N[O-])c1.
What is the InChIKey of 2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine?
The InChIKey is JDZGUQYWLWMTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N4O2/c1-8(2)19-12-6-15-7-16-13(12)9-3-4-10(14)11(5-9)17-18/h3-8,17H,14H2,1-2H3/q-1.
What are the key properties of 2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine?
2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine has a molecular weight of 259.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-oxido-4-(5-propan-2-yloxypyrimidin-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 140961349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).