ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H29ClN2O5 — CID 23310488

IUPACethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)NC(=O)N[C@@H]1CC
InChIInChI=1S/C21H29ClN2O5/c1-3-14-16(17(25)28-4-2)15(24-19(27)23-14)10-29-18(26)20-6-12-5-13(7-20)9-21(22,8-12)11-20/h12-14H,3-11H2,1-2H3,(H2,23,24,27)/t12-,13-,14+,20?,21?/m0/s1
InChIKeyDHFABBIAANBQSS-OJSIAMRESA-N
MW424.93 g/mol
LogP3.02
Rot. Bonds6

About ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 23310488) has the molecular formula C21H29ClN2O5 and a molecular weight of 424.93 g/mol. Its IUPAC name is ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID23310488
Molecular FormulaC21H29ClN2O5
Molecular Weight424.93 g/mol
Exact Mass424.18
IUPAC Nameethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)NC(=O)N[C@@H]1CC
InChIInChI=1S/C21H29ClN2O5/c1-3-14-16(17(25)28-4-2)15(24-19(27)23-14)10-29-18(26)20-6-12-5-13(7-20)9-21(22,8-12)11-20/h12-14H,3-11H2,1-2H3,(H2,23,24,27)/t12-,13-,14+,20?,21?/m0/s1
InChIKeyDHFABBIAANBQSS-OJSIAMRESA-N
XLogP3.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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CID 8672074
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CID 11919075
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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 23310488) is ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DHFABBIAANBQSS-OJSIAMRESA-N. The full InChI is InChI=1S/C21H29ClN2O5/c1-3-14-16(17(25)28-4-2)15(24-19(27)23-14)10-29-18(26)20-6-12-5-13(7-20)9-21(22,8-12)11-20/h12-14H,3-11H2,1-2H3,(H2,23,24,27)/t12-,13-,14+,20?,21?/m0/s1.
What are the key properties of ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 424.93 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 23310488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).