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

C21H28N2O3S — CID 11894450

IUPAC[(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)O[C@@H]1CC[C@H](C)[C@@H](C)C1
InChIInChI=1S/C21H28N2O3S/c1-12-9-10-15(11-13(12)2)26-20(24)18-14(3)22-21(27)23-19(18)16-7-5-6-8-17(16)25-4/h5-8,12-13,15,19H,9-11H2,1-4H3,(H2,22,23,27)/t12-,13-,15+,19+/m0/s1
InChIKeyHUYGQRAVZXPWSL-CTQRGLTFSA-N
MW388.53 g/mol
LogP3.86
Rot. Bonds4

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

[(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 11894450) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is [(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID11894450
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name[(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)O[C@@H]1CC[C@H](C)[C@@H](C)C1
InChIInChI=1S/C21H28N2O3S/c1-12-9-10-15(11-13(12)2)26-20(24)18-14(3)22-21(27)23-19(18)16-7-5-6-8-17(16)25-4/h5-8,12-13,15,19H,9-11H2,1-4H3,(H2,22,23,27)/t12-,13-,15+,19+/m0/s1
InChIKeyHUYGQRAVZXPWSL-CTQRGLTFSA-N
XLogP3.86
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

[(1S,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11894448
[(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
1-[(4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 761962
[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6549916
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905094
(3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093637
cyclooctyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847243
cyclohexyl (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691145
ethyl (4S)-4-(2-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 976607
ethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3101092
methyl (4R)-6-methyl-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1122262

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 11894450) is [(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)O[C@@H]1CC[C@H](C)[C@@H](C)C1.
What is the InChIKey of [(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HUYGQRAVZXPWSL-CTQRGLTFSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-12-9-10-15(11-13(12)2)26-20(24)18-14(3)22-21(27)23-19(18)16-7-5-6-8-17(16)25-4/h5-8,12-13,15,19H,9-11H2,1-4H3,(H2,22,23,27)/t12-,13-,15+,19+/m0/s1.
What are the key properties of [(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11894450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).