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

C19H22N2O5 — CID 1099408

IUPACcyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C19H22N2O5/c1-11-16(18(22)26-13-5-3-2-4-6-13)17(21-19(23)20-11)12-7-8-14-15(9-12)25-10-24-14/h7-9,13,17H,2-6,10H2,1H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyVVFBUQCCOVJTGC-KRWDZBQOSA-N
MW358.39 g/mol
LogP2.92
Rot. Bonds3

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

cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1099408) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1099408
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namecyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C19H22N2O5/c1-11-16(18(22)26-13-5-3-2-4-6-13)17(21-19(23)20-11)12-7-8-14-15(9-12)25-10-24-14/h7-9,13,17H,2-6,10H2,1H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyVVFBUQCCOVJTGC-KRWDZBQOSA-N
XLogP2.92
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099491
(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 cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1099408) is cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1.
What is the InChIKey of cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VVFBUQCCOVJTGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-11-16(18(22)26-13-5-3-2-4-6-13)17(21-19(23)20-11)12-7-8-14-15(9-12)25-10-24-14/h7-9,13,17H,2-6,10H2,1H3,(H2,20,21,23)/t17-/m0/s1.
What are the key properties of cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1099408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).