ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate

C21H21ClN4O6 — CID 41029342

IUPACethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate
SMILESCCOC(=O)NN1C(=O)N(c2cccc(Cl)c2)C(=O)C[C@@H]1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H21ClN4O6/c1-3-32-20(29)24-26-17(19(28)23-14-7-9-16(31-2)10-8-14)12-18(27)25(21(26)30)15-6-4-5-13(22)11-15/h4-11,17H,3,12H2,1-2H3,(H,23,28)(H,24,29)/t17-/m1/s1
InChIKeyYAIKAVOERNYFFA-QGZVFWFLSA-N
MW460.87 g/mol
LogP3.18
Rot. Bonds6

About ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate

ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate (PubChem CID 41029342) has the molecular formula C21H21ClN4O6 and a molecular weight of 460.87 g/mol. Its IUPAC name is ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate
PubChem CID41029342
Molecular FormulaC21H21ClN4O6
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Nameethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate
SMILESCCOC(=O)NN1C(=O)N(c2cccc(Cl)c2)C(=O)C[C@@H]1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H21ClN4O6/c1-3-32-20(29)24-26-17(19(28)23-14-7-9-16(31-2)10-8-14)12-18(27)25(21(26)30)15-6-4-5-13(22)11-15/h4-11,17H,3,12H2,1-2H3,(H,23,28)(H,24,29)/t17-/m1/s1
InChIKeyYAIKAVOERNYFFA-QGZVFWFLSA-N
XLogP3.18
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate?
The IUPAC name of ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate (CID 41029342) is ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate.
What is the SMILES notation for ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate?
The canonical SMILES for ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate is CCOC(=O)NN1C(=O)N(c2cccc(Cl)c2)C(=O)C[C@@H]1C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate?
The InChIKey is YAIKAVOERNYFFA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21ClN4O6/c1-3-32-20(29)24-26-17(19(28)23-14-7-9-16(31-2)10-8-14)12-18(27)25(21(26)30)15-6-4-5-13(22)11-15/h4-11,17H,3,12H2,1-2H3,(H,23,28)(H,24,29)/t17-/m1/s1.
What are the key properties of ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate?
ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate has a molecular weight of 460.87 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(6R)-3-(3-chlorophenyl)-6-[(4-methoxyphenyl)carbamoyl]-2,4-dioxo-1,3-diazinan-1-yl]carbamate is sourced from PubChem (CID 41029342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).