ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate

C20H26ClN3O6 — CID 2217414

IUPACethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate
SMILESCC/C=C1/NC(=O)N[C@@H](c2cc(Cl)c(OCC(N)=O)c(OCC)c2)[C@H]1C(=O)OCC
InChIInChI=1S/C20H26ClN3O6/c1-4-7-13-16(19(26)29-6-3)17(24-20(27)23-13)11-8-12(21)18(30-10-15(22)25)14(9-11)28-5-2/h7-9,16-17H,4-6,10H2,1-3H3,(H2,22,25)(H2,23,24,27)/b13-7+/t16-,17-/m0/s1
InChIKeyPSKIKEAUOCGROY-YTPRYADDSA-N
MW439.90 g/mol
LogP2.43
Rot. Bonds9

About ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate

ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate (PubChem CID 2217414) has the molecular formula C20H26ClN3O6 and a molecular weight of 439.90 g/mol. Its IUPAC name is ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate
PubChem CID2217414
Molecular FormulaC20H26ClN3O6
Molecular Weight439.90 g/mol
Exact Mass439.15
IUPAC Nameethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate
SMILESCC/C=C1/NC(=O)N[C@@H](c2cc(Cl)c(OCC(N)=O)c(OCC)c2)[C@H]1C(=O)OCC
InChIInChI=1S/C20H26ClN3O6/c1-4-7-13-16(19(26)29-6-3)17(24-20(27)23-13)11-8-12(21)18(30-10-15(22)25)14(9-11)28-5-2/h7-9,16-17H,4-6,10H2,1-3H3,(H2,22,25)(H2,23,24,27)/b13-7+/t16-,17-/m0/s1
InChIKeyPSKIKEAUOCGROY-YTPRYADDSA-N
XLogP2.43
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 1081084
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]acetamide
CID 4720829
ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845089
2-[2-chloro-4-[(cyclooctylamino)methyl]-6-ethoxyphenoxy]acetamide
CID 4721368
2-[2-chloro-6-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 6501980
ethyl 6-butyl-4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845098
2-[2-chloro-6-ethoxy-4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293050
ethyl (4E,5S,6S)-4-[(3-chloro-4-fluorophenyl)sulfonylmethylidene]-6-(4-chlorophenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 2136616
2-[2-chloro-6-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]acetamide
CID 964295
methyl (4R)-4-(3-chloro-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7462431
propan-2-yl 4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845735
ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2228211

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate (CID 2217414) is ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate is CC/C=C1/NC(=O)N[C@@H](c2cc(Cl)c(OCC(N)=O)c(OCC)c2)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate?
The InChIKey is PSKIKEAUOCGROY-YTPRYADDSA-N. The full InChI is InChI=1S/C20H26ClN3O6/c1-4-7-13-16(19(26)29-6-3)17(24-20(27)23-13)11-8-12(21)18(30-10-15(22)25)14(9-11)28-5-2/h7-9,16-17H,4-6,10H2,1-3H3,(H2,22,25)(H2,23,24,27)/b13-7+/t16-,17-/m0/s1.
What are the key properties of ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate?
ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2217414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).