4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C39H45ClF3N9O5 — CID 159266842

About 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 159266842) has the molecular formula C39H45ClF3N9O5 and a molecular weight of 812.29 g/mol. Its IUPAC name is 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 159266842
• Molecular Formula: C39H45ClF3N9O5
• Molecular Weight: 812.29 g/mol
• Exact Mass: 811.32
• IUPAC Name: 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)cc(N2CCOCC2)n1.Clc1nc(N2CCOCC2)cc(N2CCOCC2)n1
• InChI: InChI=1S/C27H28F3N5O3.C12H17ClN4O2/c1-18-5-6-21(31-26(36)19-3-2-4-20(15-19)27(28,29)30)16-22(18)25-32-23(34-7-11-37-12-8-34)17-24(33-25)35-9-13-38-14-10-35;13-12-14-10(16-1-5-18-6-2-16)9-11(15-12)17-3-7-19-8-4-17/h2-6,15-17H,7-14H2,1H3,(H,31,36);9H,1-8H2
• InChIKey: KXFGSZNQKIZIMS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 130.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.29
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 159266842) is 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)cc(N2CCOCC2)n1.Clc1nc(N2CCOCC2)cc(N2CCOCC2)n1.

What is the InChIKey of 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is KXFGSZNQKIZIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3.C12H17ClN4O2/c1-18-5-6-21(31-26(36)19-3-2-4-20(15-19)27(28,29)30)16-22(18)25-32-23(34-7-11-37-12-8-34)17-24(33-25)35-9-13-38-14-10-35;13-12-14-10(16-1-5-18-6-2-16)9-11(15-12)17-3-7-19-8-4-17/h2-6,15-17H,7-14H2,1H3,(H,31,36);9H,1-8H2.

What are the key properties of 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?

4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 812.29 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)morpholine;N-[3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159266842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).