hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N2O5 — CID 7089319

IUPAChexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H24N2O5/c1-3-4-5-6-9-24-18(22)16-12(2)20-19(23)21-17(16)13-7-8-14-15(10-13)26-11-25-14/h7-8,10,17H,3-6,9,11H2,1-2H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyRMCCHQXRIICHCN-QGZVFWFLSA-N
MW360.41 g/mol
LogP3.17
Rot. Bonds7

About hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7089319) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namehexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7089319
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namehexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H24N2O5/c1-3-4-5-6-9-24-18(22)16-12(2)20-19(23)21-17(16)13-7-8-14-15(10-13)26-11-25-14/h7-8,10,17H,3-6,9,11H2,1-2H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyRMCCHQXRIICHCN-QGZVFWFLSA-N
XLogP3.17
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.17
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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Related Compounds

2,2,3,3,3-pentafluoropropyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099451
pentyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3466442
2-phenylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093025
2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7184217
pentyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308296
hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102892
hexyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855713
hexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452308
(4-methylcyclohexyl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103189
pentyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071687
cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099491
cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099408

Frequently Asked Questions

What is the IUPAC name of hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7089319) is hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RMCCHQXRIICHCN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-3-4-5-6-9-24-18(22)16-12(2)20-19(23)21-17(16)13-7-8-14-15(10-13)26-11-25-14/h7-8,10,17H,3-6,9,11H2,1-2H3,(H2,20,21,23)/t17-/m1/s1.
What are the key properties of hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7089319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).