4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C47H54Cl3F3N12O8S2 — CID 158771669

About 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158771669) has the molecular formula C47H54Cl3F3N12O8S2 and a molecular weight of 1142.51 g/mol. Its IUPAC name is 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 158771669
• Molecular Formula: C47H54Cl3F3N12O8S2
• Molecular Weight: 1142.51 g/mol
• Exact Mass: 1140.26
• IUPAC Name: 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCS(=O)(=O)CC2)nc(N2CCOCC2)n1.Clc1cc(Cl)nc(N2CCOCC2)n1.O=S1(=O)CCN(c2cc(Cl)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C27H28F3N5O4S.C12H17ClN4O3S.C8H9Cl2N3O/c1-18-5-6-21(31-25(36)19-3-2-4-20(15-19)27(28,29)30)16-22(18)23-17-24(34-9-13-40(37,38)14-10-34)33-26(32-23)35-7-11-39-12-8-35;13-10-9-11(16-3-7-21(18,19)8-4-16)15-12(14-10)17-1-5-20-6-2-17;9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h2-6,15-17H,7-14H2,1H3,(H,31,36);9H,1-8H2;5H,1-4H2
• InChIKey: IPYFITIVILCFLS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 218.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.51
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 158771669) is 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCS(=O)(=O)CC2)nc(N2CCOCC2)n1.Clc1cc(Cl)nc(N2CCOCC2)n1.O=S1(=O)CCN(c2cc(Cl)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is IPYFITIVILCFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4S.C12H17ClN4O3S.C8H9Cl2N3O/c1-18-5-6-21(31-25(36)19-3-2-4-20(15-19)27(28,29)30)16-22(18)23-17-24(34-9-13-40(37,38)14-10-34)33-26(32-23)35-7-11-39-12-8-35;13-10-9-11(16-3-7-21(18,19)8-4-16)15-12(14-10)17-1-5-20-6-2-17;9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h2-6,15-17H,7-14H2,1H3,(H,31,36);9H,1-8H2;5H,1-4H2.

What are the key properties of 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1142.51 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;4-(4,6-dichloropyrimidin-2-yl)morpholine;N-[3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158771669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).