[4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate

C22H26ClF3N4O — CID 144611768

IUPAC[4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate
SMILESCC/C=C(C(=N/C)\Oc1ccc(CCNc2nc(C)nc(CC)c2Cl)cc1)/C(F)(F)F
InChIInChI=1S/C22H26ClF3N4O/c1-5-7-17(22(24,25)26)21(27-4)31-16-10-8-15(9-11-16)12-13-28-20-19(23)18(6-2)29-14(3)30-20/h7-11H,5-6,12-13H2,1-4H3,(H,28,29,30)/b17-7+,27-21+
InChIKeyGCGJJJQMXBVFLY-VKMAEUMXSA-N
MW454.92 g/mol
LogP5.96
Rot. Bonds8

About [4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate

[4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate (PubChem CID 144611768) has the molecular formula C22H26ClF3N4O and a molecular weight of 454.92 g/mol. Its IUPAC name is [4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate.

Molecular Properties

Compound Name[4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate
PubChem CID144611768
Molecular FormulaC22H26ClF3N4O
Molecular Weight454.92 g/mol
Exact Mass454.17
IUPAC Name[4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate
SMILESCC/C=C(C(=N/C)\Oc1ccc(CCNc2nc(C)nc(CC)c2Cl)cc1)/C(F)(F)F
InChIInChI=1S/C22H26ClF3N4O/c1-5-7-17(22(24,25)26)21(27-4)31-16-10-8-15(9-11-16)12-13-28-20-19(23)18(6-2)29-14(3)30-20/h7-11H,5-6,12-13H2,1-4H3,(H,28,29,30)/b17-7+,27-21+
InChIKeyGCGJJJQMXBVFLY-VKMAEUMXSA-N
XLogP5.96
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine
CID 90131258
5-chloro-N-[2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]ethyl]-6-ethyl-2-methylpyrimidin-4-amine
CID 118344880
5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine
CID 118344893
5-chloro-N-[2-[4-[(4,6-dichloro-3-pyridinyl)oxy]phenyl]ethyl]-2,6-dimethylpyrimidin-4-amine
CID 90131265
[4-[2-[(6-methoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]methanol
CID 133434949
5-chloro-6-(1-fluoroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 18982877
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
CID 162332013
5-chloro-6-methyl-N-[2-[4-(4-methylphenoxy)phenyl]ethyl]pyrimidin-4-amine
CID 144611754
4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate
CID 19392533
5-chloro-6-(1-fluoroethyl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 11079009
6-ethyl-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 65416274
5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 18982854

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate?
The IUPAC name of [4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate (CID 144611768) is [4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate.
What is the SMILES notation for [4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate?
The canonical SMILES for [4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate is CC/C=C(C(=N/C)\Oc1ccc(CCNc2nc(C)nc(CC)c2Cl)cc1)/C(F)(F)F.
What is the InChIKey of [4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate?
The InChIKey is GCGJJJQMXBVFLY-VKMAEUMXSA-N. The full InChI is InChI=1S/C22H26ClF3N4O/c1-5-7-17(22(24,25)26)21(27-4)31-16-10-8-15(9-11-16)12-13-28-20-19(23)18(6-2)29-14(3)30-20/h7-11H,5-6,12-13H2,1-4H3,(H,28,29,30)/b17-7+,27-21+.
What are the key properties of [4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate?
[4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate has a molecular weight of 454.92 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(5-chloro-6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]phenyl] (E)-N-methyl-2-(trifluoromethyl)pent-2-enimidate is sourced from PubChem (CID 144611768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).