2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde

C20H23F4N5O3 — CID 121248665

IUPAC2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde
SMILESCCNc1nc(Nc2cc(F)c(C3CN(C=O)CCO3)cc2OCC)ncc1C(F)(F)F
InChIInChI=1S/C20H23F4N5O3/c1-3-25-18-13(20(22,23)24)9-26-19(28-18)27-15-8-14(21)12(7-16(15)31-4-2)17-10-29(11-30)5-6-32-17/h7-9,11,17H,3-6,10H2,1-2H3,(H2,25,26,27,28)
InChIKeyZVTUMAKMRVRYJY-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.74
Rot. Bonds8

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

2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde (PubChem CID 121248665) has the molecular formula C20H23F4N5O3 and a molecular weight of 457.43 g/mol. Its IUPAC name is 2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde
PubChem CID121248665
Molecular FormulaC20H23F4N5O3
Molecular Weight457.43 g/mol
Exact Mass457.17
IUPAC Name2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde
SMILESCCNc1nc(Nc2cc(F)c(C3CN(C=O)CCO3)cc2OCC)ncc1C(F)(F)F
InChIInChI=1S/C20H23F4N5O3/c1-3-25-18-13(20(22,23)24)9-26-19(28-18)27-15-8-14(21)12(7-16(15)31-4-2)17-10-29(11-30)5-6-32-17/h7-9,11,17H,3-6,10H2,1-2H3,(H2,25,26,27,28)
InChIKeyZVTUMAKMRVRYJY-UHFFFAOYSA-N
XLogP3.74
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.74
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-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384934
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-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384870
2-[2-chloro-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384835
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-difluorophenyl]morpholine-4-carbaldehyde
CID 130384913
3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 150060228
2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384923
2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
CID 130384840
2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248655
2-(2-ethoxyphenyl)morpholine-4-carbaldehyde
CID 87254384
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;4-methylbenzenesulfonic acid
CID 78357832

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde (CID 121248665) is 2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde is CCNc1nc(Nc2cc(F)c(C3CN(C=O)CCO3)cc2OCC)ncc1C(F)(F)F.
What is the InChIKey of 2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde?
The InChIKey is ZVTUMAKMRVRYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O3/c1-3-25-18-13(20(22,23)24)9-26-19(28-18)27-15-8-14(21)12(7-16(15)31-4-2)17-10-29(11-30)5-6-32-17/h7-9,11,17H,3-6,10H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde?
2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde has a molecular weight of 457.43 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 121248665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).