6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone

C38H35ClF6N8O5 — CID 158347881

IUPAC6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1.FC(F)(F)Oc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H21F3N4O3.C15H14ClF3N4O2/c1-15(31)16-3-2-4-17(13-16)20-14-21(29-22(28-20)30-9-11-32-12-10-30)27-18-5-7-19(8-6-18)33-23(24,25)26;16-12-9-13(22-14(21-12)23-5-7-24-8-6-23)20-10-1-3-11(4-2-10)25-15(17,18)19/h2-8,13-14H,9-12H2,1H3,(H,27,28,29);1-4,9H,5-8H2,(H,20,21,22)
InChIKeyGRYLHJPOOZHBFP-UHFFFAOYSA-N
MW833.19 g/mol
LogP8.43
Rot. Bonds10

About 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone

6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone (PubChem CID 158347881) has the molecular formula C38H35ClF6N8O5 and a molecular weight of 833.19 g/mol. Its IUPAC name is 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone
PubChem CID158347881
Molecular FormulaC38H35ClF6N8O5
Molecular Weight833.19 g/mol
Exact Mass832.23
IUPAC Name6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1.FC(F)(F)Oc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H21F3N4O3.C15H14ClF3N4O2/c1-15(31)16-3-2-4-17(13-16)20-14-21(29-22(28-20)30-9-11-32-12-10-30)27-18-5-7-19(8-6-18)33-23(24,25)26;16-12-9-13(22-14(21-12)23-5-7-24-8-6-23)20-10-1-3-11(4-2-10)25-15(17,18)19/h2-8,13-14H,9-12H2,1H3,(H,27,28,29);1-4,9H,5-8H2,(H,20,21,22)
InChIKeyGRYLHJPOOZHBFP-UHFFFAOYSA-N
XLogP8.43
TPSA136.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.19
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone with MolForge

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Related Compounds

N-(2-morpholinoethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 44194683
Morpholino(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)phenyl)methanone
CID 44194685
N-{2-[2-(2-{2-[2-(2-amino-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethyl}-3-{6-[methyl-(4-trifluoromethoxy-phenyl)-amino]-pyrimidin-4-yl}-benzamide
CID 5311515
1-(4-Benzoylphenyl)-2-[4-[3-(diethylaminomethyl)-4-phenylmethoxyanilino]-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
CID 44458274
[3-[6-Morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]pyridin-2-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 57941081
1-[3-[6-Morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]pyridin-2-yl]phenyl]ethanone
CID 57941084
1-{3-[4-Chloro-6-(4-trifluoromethoxy-phenylamino)-pyrimidin-2-yl]-phenyl}-ethanone
CID 58626079
1-{3-[4-Morpholin-4-yl-6-(4-trifluoromethoxy-phenylamino)-pyrimidin-2-yl]-phenyl}-ethanone
CID 58626123
1-{3-[2-Morpholin-4-yl-6-(4-trifluoromethoxy-phenylamino)-pyrimidin-4-yl]-phenyl}-ethanone
CID 58626166
N-morpholin-4-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983042
[4-Methyl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone
CID 59983055
[3-Amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone
CID 59983061

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
The IUPAC name of 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone (CID 158347881) is 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone.
What is the SMILES notation for 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
The canonical SMILES for 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1.FC(F)(F)Oc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
The InChIKey is GRYLHJPOOZHBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3.C15H14ClF3N4O2/c1-15(31)16-3-2-4-17(13-16)20-14-21(29-22(28-20)30-9-11-32-12-10-30)27-18-5-7-19(8-6-18)33-23(24,25)26;16-12-9-13(22-14(21-12)23-5-7-24-8-6-23)20-10-1-3-11(4-2-10)25-15(17,18)19/h2-8,13-14H,9-12H2,1H3,(H,27,28,29);1-4,9H,5-8H2,(H,20,21,22).
What are the key properties of 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone has a molecular weight of 833.19 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 158347881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).