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

C20H23BrN2O5 — CID 1099468

IUPAC[(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@H]2CCC[C@@H](C)C2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1
InChIInChI=1S/C20H23BrN2O5/c1-10-4-3-5-12(6-10)28-19(24)17-11(2)22-20(25)23-18(17)13-7-15-16(8-14(13)21)27-9-26-15/h7-8,10,12,18H,3-6,9H2,1-2H3,(H2,22,23,25)/t10-,12+,18-/m1/s1
InChIKeyUXTDAXHFIINMMW-GDAOTKPNSA-N
MW451.32 g/mol
LogP3.93
Rot. Bonds3

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

[(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1099468) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is [(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1099468
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Name[(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@H]2CCC[C@@H](C)C2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1
InChIInChI=1S/C20H23BrN2O5/c1-10-4-3-5-12(6-10)28-19(24)17-11(2)22-20(25)23-18(17)13-7-15-16(8-14(13)21)27-9-26-15/h7-8,10,12,18H,3-6,9H2,1-2H3,(H2,22,23,25)/t10-,12+,18-/m1/s1
InChIKeyUXTDAXHFIINMMW-GDAOTKPNSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099485
cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103235
[(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
2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3415240
[(1R,3S)-3-methylcyclohexyl] (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093777
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,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98170332
cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 41123671
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905094
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905115

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(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) is [(1S,3R)-3-methylcyclohexyl] (4S)-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 [(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)O[C@H]2CCC[C@@H](C)C2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1.
What is the InChIKey of [(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UXTDAXHFIINMMW-GDAOTKPNSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-10-4-3-5-12(6-10)28-19(24)17-11(2)22-20(25)23-18(17)13-7-15-16(8-14(13)21)27-9-26-15/h7-8,10,12,18H,3-6,9H2,1-2H3,(H2,22,23,25)/t10-,12+,18-/m1/s1.
What are the key properties of [(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1S,3R)-3-methylcyclohexyl] (4S)-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 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-methylcyclohexyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1099468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).