6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine

C46H46BClF6N12O8 — CID 158474170

About 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine (PubChem CID 158474170) has the molecular formula C46H46BClF6N12O8 and a molecular weight of 1055.20 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine
• PubChem CID: 158474170
• Molecular Formula: C46H46BClF6N12O8
• Molecular Weight: 1055.20 g/mol
• Exact Mass: 1054.32
• IUPAC Name: 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine
• SMILES: CC1(C)OB(c2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)OC1(C)C.C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)n1)C(N)=O.C[C@H](Nc1cc(C(N)=O)nc(Cl)n1)C(N)=O
• InChI: InChI=1S/C20H17F3N6O3.C18H19BF3NO3.C8H10ClN5O2/c1-10(17(24)30)27-15-9-14(18(25)31)28-19(29-15)11-2-4-13(5-3-11)32-16-8-12(6-7-26-16)20(21,22)23;1-16(2)17(3,4)26-19(25-16)13-5-7-14(8-6-13)24-15-11-12(9-10-23-15)18(20,21)22;1-3(6(10)15)12-5-2-4(7(11)16)13-8(9)14-5/h2-10H,1H3,(H2,24,30)(H2,25,31)(H,27,28,29);5-11H,1-4H3;2-3H,1H3,(H2,10,15)(H2,11,16)(H,12,13,14)/t10-;;3-/m0.0/s1
• InChIKey: HGSNRYURCFCKJM-YUGVSYLKSA-N
• XLogP: 6.44
• TPSA: 310.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1055.20
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	6
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 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine?

The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine (CID 158474170) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine.

What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine?

The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine is CC1(C)OB(c2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)OC1(C)C.C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)n1)C(N)=O.C[C@H](Nc1cc(C(N)=O)nc(Cl)n1)C(N)=O.

What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine?

The InChIKey is HGSNRYURCFCKJM-YUGVSYLKSA-N. The full InChI is InChI=1S/C20H17F3N6O3.C18H19BF3NO3.C8H10ClN5O2/c1-10(17(24)30)27-15-9-14(18(25)31)28-19(29-15)11-2-4-13(5-3-11)32-16-8-12(6-7-26-16)20(21,22)23;1-16(2)17(3,4)26-19(25-16)13-5-7-14(8-6-13)24-15-11-12(9-10-23-15)18(20,21)22;1-3(6(10)15)12-5-2-4(7(11)16)13-8(9)14-5/h2-10H,1H3,(H2,24,30)(H2,25,31)(H,27,28,29);5-11H,1-4H3;2-3H,1H3,(H2,10,15)(H2,11,16)(H,12,13,14)/t10-;;3-/m0.0/s1.

What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine?

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine has a molecular weight of 1055.20 g/mol, XLogP of 6.44, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 158474170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).