(3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H28N2O4 — CID 2836908

IUPAC(3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCCC(C)C1
InChIInChI=1S/C21H28N2O4/c1-4-26-17-11-6-5-10-16(17)19-18(14(3)22-21(25)23-19)20(24)27-15-9-7-8-13(2)12-15/h5-6,10-11,13,15,19H,4,7-9,12H2,1-3H3,(H2,22,23,25)
InChIKeyBDOHNOAWXFPNGF-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.84
Rot. Bonds5

About (3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

(3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2836908) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2836908
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCCC(C)C1
InChIInChI=1S/C21H28N2O4/c1-4-26-17-11-6-5-10-16(17)19-18(14(3)22-21(25)23-19)20(24)27-15-9-7-8-13(2)12-15/h5-6,10-11,13,15,19H,4,7-9,12H2,1-3H3,(H2,22,23,25)
InChIKeyBDOHNOAWXFPNGF-UHFFFAOYSA-N
XLogP3.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,3S)-3-methylcyclohexyl] (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073460
[(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,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
propan-2-yl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722758
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
[(1S,3S)-3-methylcyclohexyl] (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7060293

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2836908) is (3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCCC(C)C1.
What is the InChIKey of (3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BDOHNOAWXFPNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-26-17-11-6-5-10-16(17)19-18(14(3)22-21(25)23-19)20(24)27-15-9-7-8-13(2)12-15/h5-6,10-11,13,15,19H,4,7-9,12H2,1-3H3,(H2,22,23,25).
What are the key properties of (3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2836908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).