3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline

C48H49F5N10O2 — CID 90935797

IUPAC3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCCc1cc(Nc2ccccc2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C24H23F4N5O.C24H26FN5O/c1-16-11-20(31-19-4-2-3-18(12-19)24(26,27)28)6-5-17(16)13-29-15-22-30-14-21(25)23(32-22)33-7-9-34-10-8-33;1-2-18-14-21(28-20-6-4-3-5-7-20)9-8-19(18)15-26-17-23-27-16-22(25)24(29-23)30-10-12-31-13-11-30/h2-6,11-14,31H,7-10,15H2,1H3;3-9,14-16,28H,2,10-13,17H2,1H3/b29-13+;26-15+
InChIKeyAJKZKTYUEWEYLT-HDMYBMQQSA-N
MW892.98 g/mol
LogP9.52
Rot. Bonds13

About 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline

3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 90935797) has the molecular formula C48H49F5N10O2 and a molecular weight of 892.98 g/mol. Its IUPAC name is 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID90935797
Molecular FormulaC48H49F5N10O2
Molecular Weight892.98 g/mol
Exact Mass892.40
IUPAC Name3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCCc1cc(Nc2ccccc2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C24H23F4N5O.C24H26FN5O/c1-16-11-20(31-19-4-2-3-18(12-19)24(26,27)28)6-5-17(16)13-29-15-22-30-14-21(25)23(32-22)33-7-9-34-10-8-33;1-2-18-14-21(28-20-6-4-3-5-7-20)9-8-19(18)15-26-17-23-27-16-22(25)24(29-23)30-10-12-31-13-11-30/h2-6,11-14,31H,7-10,15H2,1H3;3-9,14-16,28H,2,10-13,17H2,1H3/b29-13+;26-15+
InChIKeyAJKZKTYUEWEYLT-HDMYBMQQSA-N
XLogP9.52
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.98
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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-3-yl)urea
CID 46884549
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46884583
1-[5-Tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 10196777
2-(3-morpholinopropyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030032
2-(morpholinomethyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)quinazolin-4-amine
CID 22030144
2-(morpholinomethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030340
2-(morpholinomethyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030387
2-morpholino-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783403
N2-(3,5-dimorpholinophenyl)-N4-methyl-N4-m-tolylpyrimidine-2,4-diamine
CID 25014846

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline (CID 90935797) is 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline is CCc1cc(Nc2ccccc2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is AJKZKTYUEWEYLT-HDMYBMQQSA-N. The full InChI is InChI=1S/C24H23F4N5O.C24H26FN5O/c1-16-11-20(31-19-4-2-3-18(12-19)24(26,27)28)6-5-17(16)13-29-15-22-30-14-21(25)23(32-22)33-7-9-34-10-8-33;1-2-18-14-21(28-20-6-4-3-5-7-20)9-8-19(18)15-26-17-23-27-16-22(25)24(29-23)30-10-12-31-13-11-30/h2-6,11-14,31H,7-10,15H2,1H3;3-9,14-16,28H,2,10-13,17H2,1H3/b29-13+;26-15+.
What are the key properties of 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline?
3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 892.98 g/mol, XLogP of 9.52, 13 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-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 90935797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).