2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine

C13H12F2N4O2 — CID 79755846

IUPAC2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(N)nc(-c2c(F)ccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C13H12F2N4O2/c1-6(2)8-5-10(16)18-13(17-8)11-7(14)3-4-9(12(11)15)19(20)21/h3-6H,1-2H3,(H2,16,17,18)
InChIKeyPIHAFTWQOQFAFT-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.04
Rot. Bonds3

About 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine

2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 79755846) has the molecular formula C13H12F2N4O2 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID79755846
Molecular FormulaC13H12F2N4O2
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(N)nc(-c2c(F)ccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C13H12F2N4O2/c1-6(2)8-5-10(16)18-13(17-8)11-7(14)3-4-9(12(11)15)19(20)21/h3-6H,1-2H3,(H2,16,17,18)
InChIKeyPIHAFTWQOQFAFT-UHFFFAOYSA-N
XLogP3.04
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine (CID 79755846) is 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine is CC(C)c1cc(N)nc(-c2c(F)ccc([N+](=O)[O-])c2F)n1.
What is the InChIKey of 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is PIHAFTWQOQFAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O2/c1-6(2)8-5-10(16)18-13(17-8)11-7(14)3-4-9(12(11)15)19(20)21/h3-6H,1-2H3,(H2,16,17,18).
What are the key properties of 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine?
2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 294.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 79755846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).