4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C46H51ClF6N12O5 — CID 118905908

IUPAC4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)nc1Cl
InChIInChI=1S/C27H30F3N7O3.C19H21ClF3N5O2/c1-31-25(38)21-4-2-3-5-23(21)34-24-22(27(28,29)30)17-32-26(35-24)33-18-14-19(36-6-10-39-11-7-36)16-20(15-18)37-8-12-40-13-9-37;20-17-16(19(21,22)23)12-24-18(26-17)25-13-9-14(27-1-5-29-6-2-27)11-15(10-13)28-3-7-30-8-4-28/h2-5,14-17H,6-13H2,1H3,(H,31,38)(H2,32,33,34,35);9-12H,1-8H2,(H,24,25,26)
InChIKeyHOACMAHSFKSMMK-UHFFFAOYSA-N
MW1001.43 g/mol
LogP7.58
Rot. Bonds11

About 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118905908) has the molecular formula C46H51ClF6N12O5 and a molecular weight of 1001.43 g/mol. Its IUPAC name is 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118905908
Molecular FormulaC46H51ClF6N12O5
Molecular Weight1001.43 g/mol
Exact Mass1000.37
IUPAC Name4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)nc1Cl
InChIInChI=1S/C27H30F3N7O3.C19H21ClF3N5O2/c1-31-25(38)21-4-2-3-5-23(21)34-24-22(27(28,29)30)17-32-26(35-24)33-18-14-19(36-6-10-39-11-7-36)16-20(15-18)37-8-12-40-13-9-37;20-17-16(19(21,22)23)12-24-18(26-17)25-13-9-14(27-1-5-29-6-2-27)11-15(10-13)28-3-7-30-8-4-28/h2-5,14-17H,6-13H2,1H3,(H,31,38)(H2,32,33,34,35);9-12H,1-8H2,(H,24,25,26)
InChIKeyHOACMAHSFKSMMK-UHFFFAOYSA-N
XLogP7.58
TPSA166.63 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.43
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 118905908) is 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)nc1Cl.
What is the InChIKey of 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is HOACMAHSFKSMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O3.C19H21ClF3N5O2/c1-31-25(38)21-4-2-3-5-23(21)34-24-22(27(28,29)30)17-32-26(35-24)33-18-14-19(36-6-10-39-11-7-36)16-20(15-18)37-8-12-40-13-9-37;20-17-16(19(21,22)23)12-24-18(26-17)25-13-9-14(27-1-5-29-6-2-27)11-15(10-13)28-3-7-30-8-4-28/h2-5,14-17H,6-13H2,1H3,(H,31,38)(H2,32,33,34,35);9-12H,1-8H2,(H,24,25,26).
What are the key properties of 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 1001.43 g/mol, XLogP of 7.58, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,5-dimorpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-[[2-(3,5-dimorpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118905908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).