butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C18H21BrN2O5 — CID 2055227

IUPACbutyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H21BrN2O5/c1-4-5-6-24-17(22)15-10(2)21(3)18(23)20-16(15)11-7-13-14(8-12(11)19)26-9-25-13/h7-8,16H,4-6,9H2,1-3H3,(H,20,23)/t16-/m0/s1
InChIKeyYCHLQJSMDAYPIG-INIZCTEOSA-N
MW425.28 g/mol
LogP3.49
Rot. Bonds5

About butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2055227) has the molecular formula C18H21BrN2O5 and a molecular weight of 425.28 g/mol. Its IUPAC name is butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2055227
Molecular FormulaC18H21BrN2O5
Molecular Weight425.28 g/mol
Exact Mass424.06
IUPAC Namebutyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H21BrN2O5/c1-4-5-6-24-17(22)15-10(2)21(3)18(23)20-16(15)11-7-13-14(8-12(11)19)26-9-25-13/h7-8,16H,4-6,9H2,1-3H3,(H,20,23)/t16-/m0/s1
InChIKeyYCHLQJSMDAYPIG-INIZCTEOSA-N
XLogP3.49
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 648797
prop-2-enyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122653
2-ethylsulfanylethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863706
ethyl (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099442
2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3415240
bis(prop-2-enyl) 4-(6-bromo-1,3-benzodioxol-5-yl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
CID 54048583
ethyl (6R)-6-(2-bromophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449390
methyl (6R)-6-(2-bromo-5-ethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1020357
[(2S)-2-methylpentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088984
[(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088985
propyl (6S)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2260418
ethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 142163430

Frequently Asked Questions

What is the IUPAC name of butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2055227) is butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc2c(cc1Br)OCO2.
What is the InChIKey of butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YCHLQJSMDAYPIG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21BrN2O5/c1-4-5-6-24-17(22)15-10(2)21(3)18(23)20-16(15)11-7-13-14(8-12(11)19)26-9-25-13/h7-8,16H,4-6,9H2,1-3H3,(H,20,23)/t16-/m0/s1.
What are the key properties of butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 425.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2055227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).