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

C22H30N2O4 — CID 6549916

IUPAC[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CC[C@@H](C)[C@@H](C)C1
InChIInChI=1S/C22H30N2O4/c1-5-27-18-9-7-6-8-17(18)20-19(15(4)23-22(26)24-20)21(25)28-16-11-10-13(2)14(3)12-16/h6-9,13-14,16,20H,5,10-12H2,1-4H3,(H2,23,24,26)/t13-,14+,16-,20-/m1/s1
InChIKeyGHGDIPMJXPPXDP-FKEXNYPISA-N
MW386.49 g/mol
LogP4.08
Rot. Bonds5

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

[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6549916) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6549916
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CC[C@@H](C)[C@@H](C)C1
InChIInChI=1S/C22H30N2O4/c1-5-27-18-9-7-6-8-17(18)20-19(15(4)23-22(26)24-20)21(25)28-16-11-10-13(2)14(3)12-16/h6-9,13-14,16,20H,5,10-12H2,1-4H3,(H2,23,24,26)/t13-,14+,16-,20-/m1/s1
InChIKeyGHGDIPMJXPPXDP-FKEXNYPISA-N
XLogP4.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836908
[(1S,3S)-3-methylcyclohexyl] (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073460
propan-2-yl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722758
[(1S,3S)-3-methylcyclohexyl] (4S)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452259
[(1R,3S)-3-methylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105074
[(1S,3S)-3-methylcyclohexyl] (4R)-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11879218
[(1S,3R)-3-methylcyclohexyl] (4R)-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11879217
[(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11894450
[(1S,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11894448
2,2,2-trichloroethyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1123104
3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 830118
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905094

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6549916) is [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CC[C@@H](C)[C@@H](C)C1.
What is the InChIKey of [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GHGDIPMJXPPXDP-FKEXNYPISA-N. The full InChI is InChI=1S/C22H30N2O4/c1-5-27-18-9-7-6-8-17(18)20-19(15(4)23-22(26)24-20)21(25)28-16-11-10-13(2)14(3)12-16/h6-9,13-14,16,20H,5,10-12H2,1-4H3,(H2,23,24,26)/t13-,14+,16-,20-/m1/s1.
What are the key properties of [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6549916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).