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

C21H30N2O5 — CID 8519672

IUPACethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2C3CC4CC(C3)CC2C4)NC(=O)N[C@@H]1CC
InChIInChI=1S/C21H30N2O5/c1-3-15-18(20(25)27-4-2)16(23-21(26)22-15)10-28-19(24)17-13-6-11-5-12(8-13)9-14(17)7-11/h11-15,17H,3-10H2,1-2H3,(H2,22,23,26)/t11?,12?,13?,14?,15-,17?/m1/s1
InChIKeyJBNDBYVLHYVYRU-UWRLEFKFSA-N
MW390.48 g/mol
LogP2.51
Rot. Bonds6

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

ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8519672) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8519672
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nameethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2C3CC4CC(C3)CC2C4)NC(=O)N[C@@H]1CC
InChIInChI=1S/C21H30N2O5/c1-3-15-18(20(25)27-4-2)16(23-21(26)22-15)10-28-19(24)17-13-6-11-5-12(8-13)9-14(17)7-11/h11-15,17H,3-10H2,1-2H3,(H2,22,23,26)/t11?,12?,13?,14?,15-,17?/m1/s1
InChIKeyJBNDBYVLHYVYRU-UWRLEFKFSA-N
XLogP2.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55372365
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CID 7796836
ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23310488
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11919075
ethyl 4-ethyl-6-[(5-methylfuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079340
ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7801092
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
ethyl (4R)-4-ethyl-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8507844
ethyl (4S)-4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7814439
ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7806591

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8519672) is ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C2C3CC4CC(C3)CC2C4)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JBNDBYVLHYVYRU-UWRLEFKFSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-3-15-18(20(25)27-4-2)16(23-21(26)22-15)10-28-19(24)17-13-6-11-5-12(8-13)9-14(17)7-11/h11-15,17H,3-10H2,1-2H3,(H2,22,23,26)/t11?,12?,13?,14?,15-,17?/m1/s1.
What are the key properties of ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8519672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).