ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H26N2O7 — CID 55701636

IUPACethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2(O)CCCC2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O7/c1-3-29-18(24)16-15(12-30-19(25)21(27)10-4-5-11-21)22-20(26)23-17(16)13-6-8-14(28-2)9-7-13/h6-9,17,27H,3-5,10-12H2,1-2H3,(H2,22,23,26)
InChIKeyCWNHLFAKXIZPPV-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.71
Rot. Bonds7

About ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55701636) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55701636
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Nameethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2(O)CCCC2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O7/c1-3-29-18(24)16-15(12-30-19(25)21(27)10-4-5-11-21)22-20(26)23-17(16)13-6-8-14(28-2)9-7-13/h6-9,17,27H,3-5,10-12H2,1-2H3,(H2,22,23,26)
InChIKeyCWNHLFAKXIZPPV-UHFFFAOYSA-N
XLogP1.71
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55701636) is ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C2(O)CCCC2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CWNHLFAKXIZPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-3-29-18(24)16-15(12-30-19(25)21(27)10-4-5-11-21)22-20(26)23-17(16)13-6-8-14(28-2)9-7-13/h6-9,17,27H,3-5,10-12H2,1-2H3,(H2,22,23,26).
What are the key properties of ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55701636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).