(Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine

C20H23ClF2N4O — CID 169234094

IUPAC(Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine
SMILESCCOc1c(C)cc(C(CN)C(/C=C\N)=N\C)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C20H23ClF2N4O/c1-4-28-20-11(2)7-18(13(10-25)17(26-3)5-6-24)27-19(20)12-8-14(21)16(23)9-15(12)22/h5-9,13H,4,10,24-25H2,1-3H3/b6-5-,26-17-
InChIKeyRHBFUFCUGFWLFQ-YQZJSGAYSA-N
MW408.88 g/mol
LogP3.97
Rot. Bonds7

About (Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine

(Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine (PubChem CID 169234094) has the molecular formula C20H23ClF2N4O and a molecular weight of 408.88 g/mol. Its IUPAC name is (Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine.

Molecular Properties

Compound Name(Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine
PubChem CID169234094
Molecular FormulaC20H23ClF2N4O
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name(Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine
SMILESCCOc1c(C)cc(C(CN)C(/C=C\N)=N\C)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C20H23ClF2N4O/c1-4-28-20-11(2)7-18(13(10-25)17(26-3)5-6-24)27-19(20)12-8-14(21)16(23)9-15(12)22/h5-9,13H,4,10,24-25H2,1-3H3/b6-5-,26-17-
InChIKeyRHBFUFCUGFWLFQ-YQZJSGAYSA-N
XLogP3.97
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

US10155760, Example 238
CID 118419882
US10155760, Example 147
CID 118429884
US10155760, Example 158
CID 118420068
US10155760, Example 240
CID 118420179
US10155760, Example 161
CID 118429749
US10155760, Example 67
CID 118429766
US10155760, Example 143
CID 129279925
US10155760, Example 169
CID 118420060
US10155760, Example 107
CID 118429718
US10155760, Example 154
CID 118429734
US10155760, Example 156
CID 118429797
US10155760, Example 159
CID 118429824

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine?
The IUPAC name of (Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine (CID 169234094) is (Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine.
What is the SMILES notation for (Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine?
The canonical SMILES for (Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine is CCOc1c(C)cc(C(CN)C(/C=C\N)=N\C)nc1-c1cc(Cl)c(F)cc1F.
What is the InChIKey of (Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine?
The InChIKey is RHBFUFCUGFWLFQ-YQZJSGAYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O/c1-4-28-20-11(2)7-18(13(10-25)17(26-3)5-6-24)27-19(20)12-8-14(21)16(23)9-15(12)22/h5-9,13H,4,10,24-25H2,1-3H3/b6-5-,26-17-.
What are the key properties of (Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine?
(Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine has a molecular weight of 408.88 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine is sourced from PubChem (CID 169234094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).