5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine

C13H13BrN4O2 — CID 66305276

IUPAC5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCCNc1nc(-c2cccc([N+](=O)[O-])c2)nc(C)c1Br
InChIInChI=1S/C13H13BrN4O2/c1-3-15-13-11(14)8(2)16-12(17-13)9-5-4-6-10(7-9)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyJMWACWNFUNMGTO-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.55
Rot. Bonds4

About 5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine

5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 66305276) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID66305276
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCCNc1nc(-c2cccc([N+](=O)[O-])c2)nc(C)c1Br
InChIInChI=1S/C13H13BrN4O2/c1-3-15-13-11(14)8(2)16-12(17-13)9-5-4-6-10(7-9)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyJMWACWNFUNMGTO-UHFFFAOYSA-N
XLogP3.55
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.55
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 5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine (CID 66305276) is 5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine is CCNc1nc(-c2cccc([N+](=O)[O-])c2)nc(C)c1Br.
What is the InChIKey of 5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is JMWACWNFUNMGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-3-15-13-11(14)8(2)16-12(17-13)9-5-4-6-10(7-9)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 337.18 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 66305276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).