3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline

C52H54F8N10O2 — CID 159415471

IUPAC3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCCC1CN(c2nc(C/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cc3C)ncc2F)CCO1.CCc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2C)n1
InChIInChI=1S/2C26H27F4N5O/c1-3-18-11-22(33-21-6-4-5-20(12-21)26(28,29)30)8-7-19(18)13-31-15-24-32-14-23(27)25(34-24)35-9-10-36-16-17(35)2;1-3-22-16-35(9-10-36-22)25-23(27)14-32-24(34-25)15-31-13-18-7-8-21(11-17(18)2)33-20-6-4-5-19(12-20)26(28,29)30/h4-8,11-14,17,33H,3,9-10,15-16H2,1-2H3;4-8,11-14,22,33H,3,9-10,15-16H2,1-2H3/b2*31-13+
InChIKeyLPCNBAYOPYVIES-XMAZKUSVSA-N
MW1003.06 g/mol
LogP11.71
Rot. Bonds14

About 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline

3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 159415471) has the molecular formula C52H54F8N10O2 and a molecular weight of 1003.06 g/mol. Its IUPAC name is 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID159415471
Molecular FormulaC52H54F8N10O2
Molecular Weight1003.06 g/mol
Exact Mass1002.43
IUPAC Name3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCCC1CN(c2nc(C/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cc3C)ncc2F)CCO1.CCc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2C)n1
InChIInChI=1S/2C26H27F4N5O/c1-3-18-11-22(33-21-6-4-5-20(12-21)26(28,29)30)8-7-19(18)13-31-15-24-32-14-23(27)25(34-24)35-9-10-36-16-17(35)2;1-3-22-16-35(9-10-36-22)25-23(27)14-32-24(34-25)15-31-13-18-7-8-21(11-17(18)2)33-20-6-4-5-19(12-20)26(28,29)30/h4-8,11-14,17,33H,3,9-10,15-16H2,1-2H3;4-8,11-14,22,33H,3,9-10,15-16H2,1-2H3/b2*31-13+
InChIKeyLPCNBAYOPYVIES-XMAZKUSVSA-N
XLogP11.71
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.06
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline with MolForge

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Related Compounds

N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
2-((2,6-dimethylmorpholino)methyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030066
2-(((2S,6R)-2,6-dimethylmorpholino)methyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 44587857
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46884583
2-(morpholinomethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030340
N2-(3,5-dimorpholinophenyl)-N4-methyl-N4-m-tolylpyrimidine-2,4-diamine
CID 25014846
1-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 44513884
2-(3-((2S,6R)-2,6-dimethylmorpholino)propyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 44587823
2-(((2S,6R)-2,6-dimethylmorpholino)methyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)quinazolin-4-amine
CID 44587934
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)urea
CID 46884584
1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67178880
4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 78324544

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline (CID 159415471) is 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline is CCC1CN(c2nc(C/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cc3C)ncc2F)CCO1.CCc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2C)n1.
What is the InChIKey of 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is LPCNBAYOPYVIES-XMAZKUSVSA-N. The full InChI is InChI=1S/2C26H27F4N5O/c1-3-18-11-22(33-21-6-4-5-20(12-21)26(28,29)30)8-7-19(18)13-31-15-24-32-14-23(27)25(34-24)35-9-10-36-16-17(35)2;1-3-22-16-35(9-10-36-22)25-23(27)14-32-24(34-25)15-31-13-18-7-8-21(11-17(18)2)33-20-6-4-5-19(12-20)26(28,29)30/h4-8,11-14,17,33H,3,9-10,15-16H2,1-2H3;4-8,11-14,22,33H,3,9-10,15-16H2,1-2H3/b2*31-13+.
What are the key properties of 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline?
3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 1003.06 g/mol, XLogP of 11.71, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;4-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 159415471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).