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

C20H24N2O5 — CID 170921371

IUPACcyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2ccc3c(c2)OCO3)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C20H24N2O5/c1-12-17(19(23)25-10-13-5-3-2-4-6-13)18(22-20(24)21-12)14-7-8-15-16(9-14)27-11-26-15/h7-9,13,17-18H,2-6,10-11H2,1H3,(H,22,24)
InChIKeyJKHVRMZDGDOIAU-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.38
Rot. Bonds4

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

cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921371) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921371
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namecyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2ccc3c(c2)OCO3)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C20H24N2O5/c1-12-17(19(23)25-10-13-5-3-2-4-6-13)18(22-20(24)21-12)14-7-8-15-16(9-14)27-11-26-15/h7-9,13,17-18H,2-6,10-11H2,1H3,(H,22,24)
InChIKeyJKHVRMZDGDOIAU-UHFFFAOYSA-N
XLogP3.38
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclooctyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921400
2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921122
1,3-benzodioxol-5-ylmethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921422
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170922116
oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921318
cyclohexylmethyl 6-(4-aminophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91592333
cyclohexylmethyl 6-(3-aminophenyl)-4-cyclopropyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91608188
cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90813707
cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90859095
cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90693852
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921371) is cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC1=NC(=O)NC(c2ccc3c(c2)OCO3)C1C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JKHVRMZDGDOIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12-17(19(23)25-10-13-5-3-2-4-6-13)18(22-20(24)21-12)14-7-8-15-16(9-14)27-11-26-15/h7-9,13,17-18H,2-6,10-11H2,1H3,(H,22,24).
What are the key properties of cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).