2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine

C22H21F3N6O2 — CID 162561383

IUPAC2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(N3CCOCC3)n2)ccc1N
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)33-17-3-1-2-14(11-17)19-12-20(28-16-4-5-18(27)15(10-16)13-26)30-21(29-19)31-6-8-32-9-7-31/h1-5,10-13,26H,6-9,27H2,(H,28,29,30)/b26-13+
InChIKeyVBGLATOVJHTXIH-LGJNPRDNSA-N
MW458.44 g/mol
LogP4.20
Rot. Bonds6

About 2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine

2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 162561383) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
PubChem CID162561383
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(N3CCOCC3)n2)ccc1N
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)33-17-3-1-2-14(11-17)19-12-20(28-16-4-5-18(27)15(10-16)13-26)30-21(29-19)31-6-8-32-9-7-31/h1-5,10-13,26H,6-9,27H2,(H,28,29,30)/b26-13+
InChIKeyVBGLATOVJHTXIH-LGJNPRDNSA-N
XLogP4.20
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561384
2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde
CID 87792851
6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 145062178
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123207522
6-(2-aminopyrimidin-5-yl)-N-(4-methoxyphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 59507485
N-(3,4-dimethoxyphenyl)-2-morpholin-4-yl-6-phenylpyrimidin-4-amine
CID 112935575
4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid
CID 145062296
6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 145062330
6-(6-amino-3-pyridinyl)-N-(3,4-dimethoxyphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 59507868
3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol
CID 59789664
4-[4-(3-methoxyphenyl)-6-[(E)-prop-1-enyl]pyrimidin-2-yl]morpholine
CID 70857113
N-[6-(3-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]-1H-indazol-5-amine
CID 52946107

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine (CID 162561383) is 2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine is [H]/N=C/c1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(N3CCOCC3)n2)ccc1N.
What is the InChIKey of 2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is VBGLATOVJHTXIH-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-22(24,25)33-17-3-1-2-14(11-17)19-12-20(28-16-4-5-18(27)15(10-16)13-26)30-21(29-19)31-6-8-32-9-7-31/h1-5,10-13,26H,6-9,27H2,(H,28,29,30)/b26-13+.
What are the key properties of 2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine?
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 458.44 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 162561383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).