2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde

C23H21F3N4O3 — CID 87792851

IUPAC2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde
SMILESO=CCc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-19-6-4-18(5-7-19)27-21-15-20(17-3-1-2-16(14-17)8-11-31)28-22(29-21)30-9-12-32-13-10-30/h1-7,11,14-15H,8-10,12-13H2,(H,27,28,29)
InChIKeyKEHGGQHPUNLTHP-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.36
Rot. Bonds7

About 2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde

2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde (PubChem CID 87792851) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde
PubChem CID87792851
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde
SMILESO=CCc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-19-6-4-18(5-7-19)27-21-15-20(17-3-1-2-16(14-17)8-11-31)28-22(29-21)30-9-12-32-13-10-30/h1-7,11,14-15H,8-10,12-13H2,(H,27,28,29)
InChIKeyKEHGGQHPUNLTHP-UHFFFAOYSA-N
XLogP4.36
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561383
N-benzyl-2-morpholin-4-yl-6-phenylpyrimidin-4-amine
CID 112935485
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561384
6-N-(2-morpholin-4-ylethyl)-2-phenyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 59982998
6-(2-aminopyrimidin-5-yl)-N-(4-methoxyphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 59507485
6-chloro-4-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine;ethane
CID 143206283
4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936647
N-(3,4-dimethoxyphenyl)-2-morpholin-4-yl-6-phenylpyrimidin-4-amine
CID 112935575
4-methoxy-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 1273820
2-N-[(E)-(3-ethynylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 143789861
6-[6-(methylamino)-3-pyridinyl]-2-morpholin-4-yl-N-phenylpyrimidin-4-amine
CID 71177854
3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol
CID 59789664

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde (CID 87792851) is 2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde is O=CCc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde?
The InChIKey is KEHGGQHPUNLTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)33-19-6-4-18(5-7-19)27-21-15-20(17-3-1-2-16(14-17)8-11-31)28-22(29-21)30-9-12-32-13-10-30/h1-7,11,14-15H,8-10,12-13H2,(H,27,28,29).
What are the key properties of 2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde?
2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde has a molecular weight of 458.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde is sourced from PubChem (CID 87792851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).