ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate

C27H27ClN4O5 — CID 134823081

IUPACethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccc(NC3CC(=O)N(CC)C(=O)N3Cc3ccc(Cl)cc3)nc2)c1
InChIInChI=1S/C27H27ClN4O5/c1-3-31-25(33)15-24(32(27(31)35)17-18-8-10-20(28)11-9-18)30-23-13-12-22(16-29-23)37-21-7-5-6-19(14-21)26(34)36-4-2/h5-14,16,24H,3-4,15,17H2,1-2H3,(H,29,30)
InChIKeyBRZSXIDTNYPOAR-UHFFFAOYSA-N
MW522.99 g/mol
LogP5.32
Rot. Bonds9

About ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate

ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate (PubChem CID 134823081) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate
PubChem CID134823081
Molecular FormulaC27H27ClN4O5
Molecular Weight522.99 g/mol
Exact Mass522.17
IUPAC Nameethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccc(NC3CC(=O)N(CC)C(=O)N3Cc3ccc(Cl)cc3)nc2)c1
InChIInChI=1S/C27H27ClN4O5/c1-3-31-25(33)15-24(32(27(31)35)17-18-8-10-20(28)11-9-18)30-23-13-12-22(16-29-23)37-21-7-5-6-19(14-21)26(34)36-4-2/h5-14,16,24H,3-4,15,17H2,1-2H3,(H,29,30)
InChIKeyBRZSXIDTNYPOAR-UHFFFAOYSA-N
XLogP5.32
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate?
The IUPAC name of ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate (CID 134823081) is ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate.
What is the SMILES notation for ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate?
The canonical SMILES for ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate is CCOC(=O)c1cccc(Oc2ccc(NC3CC(=O)N(CC)C(=O)N3Cc3ccc(Cl)cc3)nc2)c1.
What is the InChIKey of ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate?
The InChIKey is BRZSXIDTNYPOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c1-3-31-25(33)15-24(32(27(31)35)17-18-8-10-20(28)11-9-18)30-23-13-12-22(16-29-23)37-21-7-5-6-19(14-21)26(34)36-4-2/h5-14,16,24H,3-4,15,17H2,1-2H3,(H,29,30).
What are the key properties of ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate?
ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate has a molecular weight of 522.99 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate is sourced from PubChem (CID 134823081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).