[4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium

C22H22F4N5O+ — CID 143258631

IUPAC[4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium
SMILES[H]/N=C(\CCC)c1nc(-c2ccc(F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)c1[NH2+]C
InChIInChI=1S/C22H21F4N5O/c1-3-4-17(27)18-19(28-2)21(31-20(30-18)13-5-7-14(23)8-6-13)29-15-9-11-16(12-10-15)32-22(24,25)26/h5-12,27-28H,3-4H2,1-2H3,(H,29,30,31)/p+1/b27-17+
InChIKeyNAVPQSTYXRZYOT-WPWMEQJKSA-O
MW448.44 g/mol
LogP4.92
Rot. Bonds8

About [4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium

[4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium (PubChem CID 143258631) has the molecular formula C22H22F4N5O+ and a molecular weight of 448.44 g/mol. Its IUPAC name is [4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium.

Molecular Properties

Compound Name[4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium
PubChem CID143258631
Molecular FormulaC22H22F4N5O+
Molecular Weight448.44 g/mol
Exact Mass448.18
IUPAC Name[4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium
SMILES[H]/N=C(\CCC)c1nc(-c2ccc(F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)c1[NH2+]C
InChIInChI=1S/C22H21F4N5O/c1-3-4-17(27)18-19(28-2)21(31-20(30-18)13-5-7-14(23)8-6-13)29-15-9-11-16(12-10-15)32-22(24,25)26/h5-12,27-28H,3-4H2,1-2H3,(H,29,30,31)/p+1/b27-17+
InChIKeyNAVPQSTYXRZYOT-WPWMEQJKSA-O
XLogP4.92
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine
CID 46498613
4-[2-(4-fluorophenyl)ethynyl]-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 166452191
methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate
CID 156565059
N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 42635274
6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine
CID 143258543
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
2-(4-fluoroanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632891
N-(4-fluorophenyl)-2-[4-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 23632434
N-(3-methoxypropyl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 71001471
hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol
CID 168905786
6-methoxy-2-N,3-N-bis[4-(trifluoromethoxy)phenyl]quinoxaline-2,3-diamine
CID 155541028

Frequently Asked Questions

What is the IUPAC name of [4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium?
The IUPAC name of [4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium (CID 143258631) is [4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium.
What is the SMILES notation for [4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium?
The canonical SMILES for [4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium is [H]/N=C(\CCC)c1nc(-c2ccc(F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)c1[NH2+]C.
What is the InChIKey of [4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium?
The InChIKey is NAVPQSTYXRZYOT-WPWMEQJKSA-O. The full InChI is InChI=1S/C22H21F4N5O/c1-3-4-17(27)18-19(28-2)21(31-20(30-18)13-5-7-14(23)8-6-13)29-15-9-11-16(12-10-15)32-22(24,25)26/h5-12,27-28H,3-4H2,1-2H3,(H,29,30,31)/p+1/b27-17+.
What are the key properties of [4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium?
[4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium has a molecular weight of 448.44 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butanimidoyl-2-(4-fluorophenyl)-6-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]-methylazanium is sourced from PubChem (CID 143258631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).