3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile

C22H20N6O — CID 144694587

IUPAC3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
SMILES[H]/N=C(\c1cc(N2CCOCC2)ncn1)c1cc(-c2cccc(C#N)c2)ccc1N
InChIInChI=1S/C22H20N6O/c23-13-15-2-1-3-16(10-15)17-4-5-19(24)18(11-17)22(25)20-12-21(27-14-26-20)28-6-8-29-9-7-28/h1-5,10-12,14,25H,6-9,24H2/b25-22-
InChIKeyNSBTWANJDXLFNG-LVWGJNHUSA-N
MW384.44 g/mol
LogP2.85
Rot. Bonds4

About 3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile

3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile (PubChem CID 144694587) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
PubChem CID144694587
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
SMILES[H]/N=C(\c1cc(N2CCOCC2)ncn1)c1cc(-c2cccc(C#N)c2)ccc1N
InChIInChI=1S/C22H20N6O/c23-13-15-2-1-3-16(10-15)17-4-5-19(24)18(11-17)22(25)20-12-21(27-14-26-20)28-6-8-29-9-7-28/h1-5,10-12,14,25H,6-9,24H2/b25-22-
InChIKeyNSBTWANJDXLFNG-LVWGJNHUSA-N
XLogP2.85
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.85
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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Related Compounds

4-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
CID 123478180
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
CID 137229950
methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline
CID 144697138
2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine
CID 130372384
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1,3-oxazol-2-yl)aniline
CID 144697869
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1H-pyrazol-4-yl)aniline
CID 123496232
4-(4-methoxy-6-methylpyrimidin-5-yl)-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)aniline;molecular hydrogen
CID 144697815
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 130414243
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
4-[6-[2-amino-5-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperazin-2-one
CID 144697097
3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile
CID 118682362

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile?
The IUPAC name of 3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile (CID 144694587) is 3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile?
The canonical SMILES for 3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile is [H]/N=C(\c1cc(N2CCOCC2)ncn1)c1cc(-c2cccc(C#N)c2)ccc1N.
What is the InChIKey of 3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile?
The InChIKey is NSBTWANJDXLFNG-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H20N6O/c23-13-15-2-1-3-16(10-15)17-4-5-19(24)18(11-17)22(25)20-12-21(27-14-26-20)28-6-8-29-9-7-28/h1-5,10-12,14,25H,6-9,24H2/b25-22-.
What are the key properties of 3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile?
3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile is sourced from PubChem (CID 144694587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).