1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea

C20H23ClN6O2 — CID 164626769

IUPAC1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C)cn2)cc(Cl)n1
InChIInChI=1S/C20H23ClN6O2/c1-5-29-19-8-14(7-18(21)25-19)24-20(28)23-9-15-6-12(2)16(10-22-15)17-11-27(4)26-13(17)3/h6-8,10-11H,5,9H2,1-4H3,(H2,23,24,25,28)
InChIKeyUNCLUWWJNQDLPU-UHFFFAOYSA-N
MW414.90 g/mol
LogP3.87
Rot. Bonds6

About 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea

1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea (PubChem CID 164626769) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea
PubChem CID164626769
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C)cn2)cc(Cl)n1
InChIInChI=1S/C20H23ClN6O2/c1-5-29-19-8-14(7-18(21)25-19)24-20(28)23-9-15-6-12(2)16(10-22-15)17-11-27(4)26-13(17)3/h6-8,10-11H,5,9H2,1-4H3,(H2,23,24,25,28)
InChIKeyUNCLUWWJNQDLPU-UHFFFAOYSA-N
XLogP3.87
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea?
The IUPAC name of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea (CID 164626769) is 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea is CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C)cn2)cc(Cl)n1.
What is the InChIKey of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea?
The InChIKey is UNCLUWWJNQDLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-5-29-19-8-14(7-18(21)25-19)24-20(28)23-9-15-6-12(2)16(10-22-15)17-11-27(4)26-13(17)3/h6-8,10-11H,5,9H2,1-4H3,(H2,23,24,25,28).
What are the key properties of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea?
1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea has a molecular weight of 414.90 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]urea is sourced from PubChem (CID 164626769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).