N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide

C16H17BrN4O3 — CID 89429246

IUPACN-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide
SMILESCc1cnc(-c2cc(Br)cc([N+](=O)[O-])c2NC(=O)C(C)(C)C)nc1
InChIInChI=1S/C16H17BrN4O3/c1-9-7-18-14(19-8-9)11-5-10(17)6-12(21(23)24)13(11)20-15(22)16(2,3)4/h5-8H,1-4H3,(H,20,22)
InChIKeyBKLXOGIMNKCVAM-UHFFFAOYSA-N
MW393.24 g/mol
LogP4.11
Rot. Bonds3

About N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide

N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide (PubChem CID 89429246) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide
PubChem CID89429246
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC NameN-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide
SMILESCc1cnc(-c2cc(Br)cc([N+](=O)[O-])c2NC(=O)C(C)(C)C)nc1
InChIInChI=1S/C16H17BrN4O3/c1-9-7-18-14(19-8-9)11-5-10(17)6-12(21(23)24)13(11)20-15(22)16(2,3)4/h5-8H,1-4H3,(H,20,22)
InChIKeyBKLXOGIMNKCVAM-UHFFFAOYSA-N
XLogP4.11
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 54.11
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 N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide (CID 89429246) is N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide is Cc1cnc(-c2cc(Br)cc([N+](=O)[O-])c2NC(=O)C(C)(C)C)nc1.
What is the InChIKey of N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide?
The InChIKey is BKLXOGIMNKCVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-9-7-18-14(19-8-9)11-5-10(17)6-12(21(23)24)13(11)20-15(22)16(2,3)4/h5-8H,1-4H3,(H,20,22).
What are the key properties of N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide?
N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide has a molecular weight of 393.24 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 89429246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).