2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde

C20H24F3N5O3 — CID 130384934

IUPAC2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
SMILESCCNc1nc(Nc2cc(C)c(C3CN(C=O)CCO3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O3/c1-4-24-18-14(20(21,22)23)9-25-19(27-18)26-15-7-12(2)13(8-16(15)30-3)17-10-28(11-29)5-6-31-17/h7-9,11,17H,4-6,10H2,1-3H3,(H2,24,25,26,27)
InChIKeyXQUXGIQFMWSDLA-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.52
Rot. Bonds7

About 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde

2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde (PubChem CID 130384934) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
PubChem CID130384934
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Name2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
SMILESCCNc1nc(Nc2cc(C)c(C3CN(C=O)CCO3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O3/c1-4-24-18-14(20(21,22)23)9-25-19(27-18)26-15-7-12(2)13(8-16(15)30-3)17-10-28(11-29)5-6-31-17/h7-9,11,17H,4-6,10H2,1-3H3,(H2,24,25,26,27)
InChIKeyXQUXGIQFMWSDLA-UHFFFAOYSA-N
XLogP3.52
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde
CID 121248665
2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384870
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 130384848
2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248727
2-[2-chloro-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384835
2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
CID 130384840
2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384923
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-difluorophenyl]morpholine-4-carbaldehyde
CID 130384913
2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248693
2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248655
2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248642
2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde
CID 130384892

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde (CID 130384934) is 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde is CCNc1nc(Nc2cc(C)c(C3CN(C=O)CCO3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde?
The InChIKey is XQUXGIQFMWSDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-4-24-18-14(20(21,22)23)9-25-19(27-18)26-15-7-12(2)13(8-16(15)30-3)17-10-28(11-29)5-6-31-17/h7-9,11,17H,4-6,10H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde?
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde has a molecular weight of 439.44 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 130384934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).