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

C20H26N2O5 — CID 1099412

IUPACcyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)c1
InChIInChI=1S/C20H26N2O5/c1-12-17(19(23)27-13-7-5-4-6-8-13)18(22-20(24)21-12)15-11-14(25-2)9-10-16(15)26-3/h9-11,13,18H,4-8H2,1-3H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyDYARXUSDXAWXPJ-SFHVURJKSA-N
MW374.44 g/mol
LogP3.21
Rot. Bonds5

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

cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1099412) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1099412
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namecyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)c1
InChIInChI=1S/C20H26N2O5/c1-12-17(19(23)27-13-7-5-4-6-8-13)18(22-20(24)21-12)15-11-14(25-2)9-10-16(15)26-3/h9-11,13,18H,4-8H2,1-3H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyDYARXUSDXAWXPJ-SFHVURJKSA-N
XLogP3.21
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

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
[(1R,2S)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089526
tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3146869
butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855107
cyclopentyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855099
2-methylpropyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3755532
2-ethoxyethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103224
2-ethoxyethyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088809
2,2,2-trichloroethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854970
cycloheptyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854808
cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093332

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1099412) is cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)c1.
What is the InChIKey of cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DYARXUSDXAWXPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12-17(19(23)27-13-7-5-4-6-8-13)18(22-20(24)21-12)15-11-14(25-2)9-10-16(15)26-3/h9-11,13,18H,4-8H2,1-3H3,(H2,21,22,24)/t18-/m0/s1.
What are the key properties of cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1099412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).