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

C21H26N2O5 — CID 98170332

IUPAC[(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2CC[C@H](C)[C@H](C)C2)[C@@H](c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C21H26N2O5/c1-11-4-6-15(8-12(11)2)28-20(24)18-13(3)22-21(25)23-19(18)14-5-7-16-17(9-14)27-10-26-16/h5,7,9,11-12,15,19H,4,6,8,10H2,1-3H3,(H2,22,23,25)/t11-,12+,15+,19+/m0/s1
InChIKeyCFGBYPFXEPTOTI-RBAIVZNCSA-N
MW386.45 g/mol
LogP3.41
Rot. Bonds3

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

[(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98170332) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID98170332
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2CC[C@H](C)[C@H](C)C2)[C@@H](c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C21H26N2O5/c1-11-4-6-15(8-12(11)2)28-20(24)18-13(3)22-21(25)23-19(18)14-5-7-16-17(9-14)27-10-26-16/h5,7,9,11-12,15,19H,4,6,8,10H2,1-3H3,(H2,22,23,25)/t11-,12+,15+,19+/m0/s1
InChIKeyCFGBYPFXEPTOTI-RBAIVZNCSA-N
XLogP3.41
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4-methylcyclohexyl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103189
cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099408
cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099491
[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11875581
(3,4-dimethylcyclohexyl) 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103303
hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089319
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
[(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
(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7858271
2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7184217
2-phenylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093025
(4-methylcyclohexyl) (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105199

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(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) is [(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)O[C@@H]2CC[C@H](C)[C@H](C)C2)[C@@H](c2ccc3c(c2)OCO3)NC(=O)N1.
What is the InChIKey of [(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CFGBYPFXEPTOTI-RBAIVZNCSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-11-4-6-15(8-12(11)2)28-20(24)18-13(3)22-21(25)23-19(18)14-5-7-16-17(9-14)27-10-26-16/h5,7,9,11-12,15,19H,4,6,8,10H2,1-3H3,(H2,22,23,25)/t11-,12+,15+,19+/m0/s1.
What are the key properties of [(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98170332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).