2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C50H54BClF2N8O10 — CID 158396406

About 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158396406) has the molecular formula C50H54BClF2N8O10 and a molecular weight of 1011.29 g/mol. Its IUPAC name is 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158396406
• Molecular Formula: C50H54BClF2N8O10
• Molecular Weight: 1011.29 g/mol
• Exact Mass: 1010.37
• IUPAC Name: 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(Oc3ccc(F)cc3)cc2)OC1(C)C.NC(=O)c1cc(N2CCOCC2CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.NC(=O)c1cc(N2CCOCC2CO)nc(Cl)n1
• InChI: InChI=1S/C22H21FN4O4.C18H20BFO3.C10H13ClN4O3/c23-15-3-7-18(8-4-15)31-17-5-1-14(2-6-17)22-25-19(21(24)29)11-20(26-22)27-9-10-30-13-16(27)12-28;1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16;11-10-13-7(9(12)17)3-8(14-10)15-1-2-18-5-6(15)4-16/h1-8,11,16,28H,9-10,12-13H2,(H2,24,29);5-12H,1-4H3;3,6,16H,1-2,4-5H2,(H2,12,17)
• InChIKey: GXPDBXCIHNMCFR-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 240.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.29
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158396406) is 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Oc3ccc(F)cc3)cc2)OC1(C)C.NC(=O)c1cc(N2CCOCC2CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.NC(=O)c1cc(N2CCOCC2CO)nc(Cl)n1.

What is the InChIKey of 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is GXPDBXCIHNMCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4.C18H20BFO3.C10H13ClN4O3/c23-15-3-7-18(8-4-15)31-17-5-1-14(2-6-17)22-25-19(21(24)29)11-20(26-22)27-9-10-30-13-16(27)12-28;1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16;11-10-13-7(9(12)17)3-8(14-10)15-1-2-18-5-6(15)4-16/h1-8,11,16,28H,9-10,12-13H2,(H2,24,29);5-12H,1-4H3;3,6,16H,1-2,4-5H2,(H2,12,17).

What are the key properties of 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1011.29 g/mol, XLogP of 5.72, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158396406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).