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

C20H24N2O5 — CID 1099491

IUPACcycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C20H24N2O5/c1-12-17(19(23)27-14-6-4-2-3-5-7-14)18(22-20(24)21-12)13-8-9-15-16(10-13)26-11-25-15/h8-10,14,18H,2-7,11H2,1H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyPNGVTXDTGQSMSD-SFHVURJKSA-N
MW372.42 g/mol
LogP3.31
Rot. Bonds3

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

cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1099491) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1099491
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namecycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C20H24N2O5/c1-12-17(19(23)27-14-6-4-2-3-5-7-14)18(22-20(24)21-12)13-8-9-15-16(10-13)26-11-25-15/h8-10,14,18H,2-7,11H2,1H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyPNGVTXDTGQSMSD-SFHVURJKSA-N
XLogP3.31
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099408
(4-methylcyclohexyl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103189
[(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
cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103235
cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099485
cyclooctyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099431
cyclooctyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847491
cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722645
cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093332
cyclopentyl (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1070063
hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089319
cycloheptyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855679

Frequently Asked Questions

What is the IUPAC name of cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1099491) is cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1.
What is the InChIKey of cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PNGVTXDTGQSMSD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12-17(19(23)27-14-6-4-2-3-5-7-14)18(22-20(24)21-12)13-8-9-15-16(10-13)26-11-25-15/h8-10,14,18H,2-7,11H2,1H3,(H2,21,22,24)/t18-/m0/s1.
What are the key properties of cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1099491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).