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

C20H23BrN2O5 — CID 1099485

IUPACcycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1
InChIInChI=1S/C20H23BrN2O5/c1-11-17(19(24)28-12-6-4-2-3-5-7-12)18(23-20(25)22-11)13-8-15-16(9-14(13)21)27-10-26-15/h8-9,12,18H,2-7,10H2,1H3,(H2,22,23,25)/t18-/m0/s1
InChIKeyNANGDBFGRACSQX-SFHVURJKSA-N
MW451.32 g/mol
LogP4.07
Rot. Bonds3

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

cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1099485) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1099485
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Namecycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1
InChIInChI=1S/C20H23BrN2O5/c1-11-17(19(24)28-12-6-4-2-3-5-7-12)18(23-20(25)22-11)13-8-15-16(9-14(13)21)27-10-26-15/h8-9,12,18H,2-7,10H2,1H3,(H2,22,23,25)/t18-/m0/s1
InChIKeyNANGDBFGRACSQX-SFHVURJKSA-N
XLogP4.07
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103235
[(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099468
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
[(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6974052
ethyl (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099442
cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 41123671
2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3415240
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101061
cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981209
cyclopentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917300
cyclooctyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847491

Frequently Asked Questions

What is the IUPAC name of cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1099485) is cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1.
What is the InChIKey of cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NANGDBFGRACSQX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-11-17(19(24)28-12-6-4-2-3-5-7-12)18(23-20(25)22-11)13-8-15-16(9-14(13)21)27-10-26-15/h8-9,12,18H,2-7,10H2,1H3,(H2,22,23,25)/t18-/m0/s1.
What are the key properties of cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 451.32 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1099485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).