4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine

C16H19N3O3 — CID 46831137

IUPAC4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine
SMILESCOc1cncnc1-c1ccc(CC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O3/c1-16(2,3)8-12-6-5-11(7-13(12)19(20)21)15-14(22-4)9-17-10-18-15/h5-7,9-10H,8H2,1-4H3
InChIKeyZRFZDSRCUIDOLK-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.65
Rot. Bonds4

About 4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine

4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine (PubChem CID 46831137) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine
PubChem CID46831137
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine
SMILESCOc1cncnc1-c1ccc(CC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O3/c1-16(2,3)8-12-6-5-11(7-13(12)19(20)21)15-14(22-4)9-17-10-18-15/h5-7,9-10H,8H2,1-4H3
InChIKeyZRFZDSRCUIDOLK-UHFFFAOYSA-N
XLogP3.65
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
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 4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine (CID 46831137) is 4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine.
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine is COc1cncnc1-c1ccc(CC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine?
The InChIKey is ZRFZDSRCUIDOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2,3)8-12-6-5-11(7-13(12)19(20)21)15-14(22-4)9-17-10-18-15/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine?
4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine has a molecular weight of 301.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropyl)-3-nitrophenyl]-5-methoxypyrimidine is sourced from PubChem (CID 46831137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).