6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione

C16H20BrN3O3 — CID 11132716

IUPAC6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione
SMILESCOCCCCn1c(=O)cc(Nc2ccc(C)c(Br)c2)[nH]c1=O
InChIInChI=1S/C16H20BrN3O3/c1-11-5-6-12(9-13(11)17)18-14-10-15(21)20(16(22)19-14)7-3-4-8-23-2/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,19,22)
InChIKeyJJIUGDRWTHTIMU-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.78
Rot. Bonds7

About 6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione

6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione (PubChem CID 11132716) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione
PubChem CID11132716
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione
SMILESCOCCCCn1c(=O)cc(Nc2ccc(C)c(Br)c2)[nH]c1=O
InChIInChI=1S/C16H20BrN3O3/c1-11-5-6-12(9-13(11)17)18-14-10-15(21)20(16(22)19-14)7-3-4-8-23-2/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,19,22)
InChIKeyJJIUGDRWTHTIMU-UHFFFAOYSA-N
XLogP2.78
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione (CID 11132716) is 6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione is COCCCCn1c(=O)cc(Nc2ccc(C)c(Br)c2)[nH]c1=O.
What is the InChIKey of 6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is JJIUGDRWTHTIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-11-5-6-12(9-13(11)17)18-14-10-15(21)20(16(22)19-14)7-3-4-8-23-2/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,19,22).
What are the key properties of 6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione?
6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 382.26 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-methylanilino)-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11132716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).