4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile

C21H18FN5O2 — CID 134512460

IUPAC4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile
SMILESC/N=C/c1c(N)c(-c2cc(N)ccc2Oc2ccc(C#N)cc2F)cn(C)c1=O
InChIInChI=1S/C21H18FN5O2/c1-26-10-15-20(25)16(11-27(2)21(15)28)14-8-13(24)4-6-18(14)29-19-5-3-12(9-23)7-17(19)22/h3-8,10-11H,24-25H2,1-2H3/b26-10+
InChIKeyPGGRFDQUZFNSEO-NSKAYECMSA-N
MW391.41 g/mol
LogP3.07
Rot. Bonds4

About 4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile

4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile (PubChem CID 134512460) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile
PubChem CID134512460
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile
SMILESC/N=C/c1c(N)c(-c2cc(N)ccc2Oc2ccc(C#N)cc2F)cn(C)c1=O
InChIInChI=1S/C21H18FN5O2/c1-26-10-15-20(25)16(11-27(2)21(15)28)14-8-13(24)4-6-18(14)29-19-5-3-12(9-23)7-17(19)22/h3-8,10-11H,24-25H2,1-2H3/b26-10+
InChIKeyPGGRFDQUZFNSEO-NSKAYECMSA-N
XLogP3.07
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile (CID 134512460) is 4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile is C/N=C/c1c(N)c(-c2cc(N)ccc2Oc2ccc(C#N)cc2F)cn(C)c1=O.
What is the InChIKey of 4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile?
The InChIKey is PGGRFDQUZFNSEO-NSKAYECMSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-26-10-15-20(25)16(11-27(2)21(15)28)14-8-13(24)4-6-18(14)29-19-5-3-12(9-23)7-17(19)22/h3-8,10-11H,24-25H2,1-2H3/b26-10+.
What are the key properties of 4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile?
4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile has a molecular weight of 391.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 134512460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).