ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H27ClN2O7 — CID 2979376

IUPACethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cc(Cl)cc(OC)c2OCC(=O)OCC)NC(=O)N1
InChIInChI=1S/C21H27ClN2O7/c1-5-8-14-17(20(26)30-7-3)18(24-21(27)23-14)13-9-12(22)10-15(28-4)19(13)31-11-16(25)29-6-2/h9-10,18H,5-8,11H2,1-4H3,(H2,23,24,27)
InChIKeyCOCGXMBPVZNODQ-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.26
Rot. Bonds10

About ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2979376) has the molecular formula C21H27ClN2O7 and a molecular weight of 454.91 g/mol. Its IUPAC name is ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2979376
Molecular FormulaC21H27ClN2O7
Molecular Weight454.91 g/mol
Exact Mass454.15
IUPAC Nameethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cc(Cl)cc(OC)c2OCC(=O)OCC)NC(=O)N1
InChIInChI=1S/C21H27ClN2O7/c1-5-8-14-17(20(26)30-7-3)18(24-21(27)23-14)13-9-12(22)10-15(28-4)19(13)31-11-16(25)29-6-2/h9-10,18H,5-8,11H2,1-4H3,(H2,23,24,27)
InChIKeyCOCGXMBPVZNODQ-UHFFFAOYSA-N
XLogP3.26
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2979376) is ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)C(c2cc(Cl)cc(OC)c2OCC(=O)OCC)NC(=O)N1.
What is the InChIKey of ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is COCGXMBPVZNODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O7/c1-5-8-14-17(20(26)30-7-3)18(24-21(27)23-14)13-9-12(22)10-15(28-4)19(13)31-11-16(25)29-6-2/h9-10,18H,5-8,11H2,1-4H3,(H2,23,24,27).
What are the key properties of ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 454.91 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2979376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).