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

C22H27N5O3 — CID 155728178

IUPAC[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine
SMILESC=C(O)C(C)/N=C(\N)c1cc(-c2ccc(C)cn2)cc(OC)c1OC#N.[H]N=C(C)C
InChIInChI=1S/C19H20N4O3.C3H7N/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;1-3(2)4/h5-9,12,24H,3H2,1-2,4H3,(H2,21,23);4H,1-2H3
InChIKeyBULSAMIKFKXRCZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.14
Rot. Bonds6

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

[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine (PubChem CID 155728178) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine.

Molecular Properties

Compound Name[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine
PubChem CID155728178
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine
SMILESC=C(O)C(C)/N=C(\N)c1cc(-c2ccc(C)cn2)cc(OC)c1OC#N.[H]N=C(C)C
InChIInChI=1S/C19H20N4O3.C3H7N/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;1-3(2)4/h5-9,12,24H,3H2,1-2,4H3,(H2,21,23);4H,1-2H3
InChIKeyBULSAMIKFKXRCZ-UHFFFAOYSA-N
XLogP4.14
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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;propan-2-imine?
The IUPAC name of [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine (CID 155728178) is [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine.
What is the SMILES notation for [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine?
The canonical SMILES for [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine is C=C(O)C(C)/N=C(\N)c1cc(-c2ccc(C)cn2)cc(OC)c1OC#N.[H]N=C(C)C.
What is the InChIKey of [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine?
The InChIKey is BULSAMIKFKXRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3.C3H7N/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;1-3(2)4/h5-9,12,24H,3H2,1-2,4H3,(H2,21,23);4H,1-2H3.
What are the key properties of [2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine?
[2-[N'-(3-hydroxybut-3-en-2-yl)carbamimidoyl]-6-methoxy-4-(5-methyl-2-pyridinyl)phenyl] cyanate;propan-2-imine has a molecular weight of 409.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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;propan-2-imine is sourced from PubChem (CID 155728178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).