4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid

C25H23ClN4O5 — CID 134823095

IUPAC4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid
SMILESCCN1C(=O)CC(Nc2ccc(Oc3ccc(C(=O)O)cc3)nc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H23ClN4O5/c1-2-29-23(31)13-21(30(25(29)34)15-16-3-7-18(26)8-4-16)28-19-9-12-22(27-14-19)35-20-10-5-17(6-11-20)24(32)33/h3-12,14,21,28H,2,13,15H2,1H3,(H,32,33)
InChIKeyWNKLJOFNAUOIJY-UHFFFAOYSA-N
MW494.94 g/mol
LogP4.84
Rot. Bonds8

About 4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid

4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid (PubChem CID 134823095) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is 4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid
PubChem CID134823095
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC Name4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid
SMILESCCN1C(=O)CC(Nc2ccc(Oc3ccc(C(=O)O)cc3)nc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H23ClN4O5/c1-2-29-23(31)13-21(30(25(29)34)15-16-3-7-18(26)8-4-16)28-19-9-12-22(27-14-19)35-20-10-5-17(6-11-20)24(32)33/h3-12,14,21,28H,2,13,15H2,1H3,(H,32,33)
InChIKeyWNKLJOFNAUOIJY-UHFFFAOYSA-N
XLogP4.84
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid (CID 134823095) is 4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid is CCN1C(=O)CC(Nc2ccc(Oc3ccc(C(=O)O)cc3)nc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is WNKLJOFNAUOIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c1-2-29-23(31)13-21(30(25(29)34)15-16-3-7-18(26)8-4-16)28-19-9-12-22(27-14-19)35-20-10-5-17(6-11-20)24(32)33/h3-12,14,21,28H,2,13,15H2,1H3,(H,32,33).
What are the key properties of 4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid?
4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 494.94 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 134823095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).