[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate

C19H20N4O3 — CID 155728179

IUPAC[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate
SMILESC=C(O)C(C)/N=C(\N)c1cc(-c2ccc(C)cn2)cc(OC)c1OC#N
InChIInChI=1S/C19H20N4O3/c1-11-5-6-16(22-9-11)14-7-15(19(21)23-12(2)13(3)24)18(26-10-20)17(8-14)25-4/h5-9,12,24H,3H2,1-2,4H3,(H2,21,23)
InChIKeyMZYQMWUQKDIJCZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.09
Rot. Bonds6

About [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate

[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate (PubChem CID 155728179) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate.

Molecular Properties

Compound Name[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate
PubChem CID155728179
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate
SMILESC=C(O)C(C)/N=C(\N)c1cc(-c2ccc(C)cn2)cc(OC)c1OC#N
InChIInChI=1S/C19H20N4O3/c1-11-5-6-16(22-9-11)14-7-15(19(21)23-12(2)13(3)24)18(26-10-20)17(8-14)25-4/h5-9,12,24H,3H2,1-2,4H3,(H2,21,23)
InChIKeyMZYQMWUQKDIJCZ-UHFFFAOYSA-N
XLogP3.09
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate?
The IUPAC name of [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate (CID 155728179) is [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate.
What is the SMILES notation for [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate?
The canonical SMILES for [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate is C=C(O)C(C)/N=C(\N)c1cc(-c2ccc(C)cn2)cc(OC)c1OC#N.
What is the InChIKey of [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate?
The InChIKey is MZYQMWUQKDIJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-11-5-6-16(22-9-11)14-7-15(19(21)23-12(2)13(3)24)18(26-10-20)17(8-14)25-4/h5-9,12,24H,3H2,1-2,4H3,(H2,21,23).
What are the key properties of [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate?
[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate has a molecular weight of 352.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate is sourced from PubChem (CID 155728179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).