methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate

C24H21ClN6O5 — CID 130278633

IUPACmethyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate
SMILESCCn1c(=O)nc(Nc2ccc(Oc3cncc(C(=O)OC)c3)cc2)n(Cc2ccc(Cl)cn2)c1=O
InChIInChI=1S/C24H21ClN6O5/c1-3-30-23(33)29-22(31(24(30)34)14-18-5-4-16(25)12-27-18)28-17-6-8-19(9-7-17)36-20-10-15(11-26-13-20)21(32)35-2/h4-13H,3,14H2,1-2H3,(H,28,29,33)
InChIKeyLXPVDHNQVNTUST-UHFFFAOYSA-N
MW508.92 g/mol
LogP3.24
Rot. Bonds8

About methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate

methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate (PubChem CID 130278633) has the molecular formula C24H21ClN6O5 and a molecular weight of 508.92 g/mol. Its IUPAC name is methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate
PubChem CID130278633
Molecular FormulaC24H21ClN6O5
Molecular Weight508.92 g/mol
Exact Mass508.13
IUPAC Namemethyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate
SMILESCCn1c(=O)nc(Nc2ccc(Oc3cncc(C(=O)OC)c3)cc2)n(Cc2ccc(Cl)cn2)c1=O
InChIInChI=1S/C24H21ClN6O5/c1-3-30-23(33)29-22(31(24(30)34)14-18-5-4-16(25)12-27-18)28-17-6-8-19(9-7-17)36-20-10-15(11-26-13-20)21(32)35-2/h4-13H,3,14H2,1-2H3,(H,28,29,33)
InChIKeyLXPVDHNQVNTUST-UHFFFAOYSA-N
XLogP3.24
TPSA130.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate (CID 130278633) is methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate is CCn1c(=O)nc(Nc2ccc(Oc3cncc(C(=O)OC)c3)cc2)n(Cc2ccc(Cl)cn2)c1=O.
What is the InChIKey of methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate?
The InChIKey is LXPVDHNQVNTUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O5/c1-3-30-23(33)29-22(31(24(30)34)14-18-5-4-16(25)12-27-18)28-17-6-8-19(9-7-17)36-20-10-15(11-26-13-20)21(32)35-2/h4-13H,3,14H2,1-2H3,(H,28,29,33).
What are the key properties of methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate?
methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate has a molecular weight of 508.92 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 130278633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).