6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine

C19H17FN4O2 — CID 51120770

IUPAC6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
SMILESCCc1cc(NCc2ccccc2F)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H17FN4O2/c1-2-15-11-18(21-12-14-5-3-4-6-17(14)20)23-19(22-15)13-7-9-16(10-8-13)24(25)26/h3-11H,2,12H2,1H3,(H,21,22,23)
InChIKeyHEFXUWMIIIEXQC-UHFFFAOYSA-N
MW352.37 g/mol
LogP4.37
Rot. Bonds6

About 6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine

6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine (PubChem CID 51120770) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
PubChem CID51120770
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
SMILESCCc1cc(NCc2ccccc2F)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H17FN4O2/c1-2-15-11-18(21-12-14-5-3-4-6-17(14)20)23-19(22-15)13-7-9-16(10-8-13)24(25)26/h3-11H,2,12H2,1H3,(H,21,22,23)
InChIKeyHEFXUWMIIIEXQC-UHFFFAOYSA-N
XLogP4.37
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.37
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 6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine (CID 51120770) is 6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine is CCc1cc(NCc2ccccc2F)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
The InChIKey is HEFXUWMIIIEXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-2-15-11-18(21-12-14-5-3-4-6-17(14)20)23-19(22-15)13-7-9-16(10-8-13)24(25)26/h3-11H,2,12H2,1H3,(H,21,22,23).
What are the key properties of 6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine?
6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine has a molecular weight of 352.37 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 51120770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).