ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H28N2O5 — CID 55372365

IUPACethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2C3CC4CC(C3)CC2C4)NC(=O)NC1C
InChIInChI=1S/C20H28N2O5/c1-3-26-18(23)16-10(2)21-20(25)22-15(16)9-27-19(24)17-13-5-11-4-12(7-13)8-14(17)6-11/h10-14,17H,3-9H2,1-2H3,(H2,21,22,25)
InChIKeyVTVVOFHAUCFIHK-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.12
Rot. Bonds5

About ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55372365) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55372365
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nameethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2C3CC4CC(C3)CC2C4)NC(=O)NC1C
InChIInChI=1S/C20H28N2O5/c1-3-26-18(23)16-10(2)21-20(25)22-15(16)9-27-19(24)17-13-5-11-4-12(7-13)8-14(17)6-11/h10-14,17H,3-9H2,1-2H3,(H2,21,22,25)
InChIKeyVTVVOFHAUCFIHK-UHFFFAOYSA-N
XLogP2.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8519672
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
ethyl (4R)-6-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33324710
ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680
ethyl 4-methyl-2-oxo-6-[(2,4,5-trimethylfuran-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17425463
ethyl (4R)-6-[(2,6-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7725729
ethyl (4R)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750035
ethyl (4S)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750034
[(4S)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 129421668
ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102027126
ethyl (4R)-4-methyl-6-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9115446
ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9115444

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55372365) is ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C2C3CC4CC(C3)CC2C4)NC(=O)NC1C.
What is the InChIKey of ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VTVVOFHAUCFIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-3-26-18(23)16-10(2)21-20(25)22-15(16)9-27-19(24)17-13-5-11-4-12(7-13)8-14(17)6-11/h10-14,17H,3-9H2,1-2H3,(H2,21,22,25).
What are the key properties of ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55372365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).