2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate

C83H82Cl3F19N20O15 — CID 167604199

About 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate

2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate (PubChem CID 167604199) has the molecular formula C83H82Cl3F19N20O15 and a molecular weight of 2067.01 g/mol. Its IUPAC name is 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate
• PubChem CID: 167604199
• Molecular Formula: C83H82Cl3F19N20O15
• Molecular Weight: 2067.01 g/mol
• Exact Mass: 2064.50
• IUPAC Name: 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate
• SMILES: C.COC(=O)c1c(-c2ncc(C(OC3CCCCO3)C(F)(F)F)cn2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ncc(C(O)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ncc(C(OC3CCCCO3)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F.FC(F)(F)C(OC1CCCCO1)c1cnc(Cl)nc1.O=Cc1cnc(Cl)nc1.OC(c1cnc(Cl)nc1)C(F)(F)F
• InChI: InChI=1S/C24H24F5N5O4.C19H16F5N5O3.C17H19F3N4O4.C11H12ClF3N2O2.C6H4ClF3N2O.C5H3ClN2O.CH4/c1-13(16-7-15(25)11-30-22(16)26)37-19(35)8-18-17(12-33-34(18)2)23-31-9-14(10-32-23)21(24(27,28)29)38-20-5-3-4-6-36-20;1-9(12-3-11(20)7-25-17(12)21)32-15(30)4-14-13(8-28-29(14)2)18-26-5-10(6-27-18)16(31)19(22,23)24;1-24-13(16(25)26-2)11(9-23-24)15-21-7-10(8-22-15)14(17(18,19)20)28-12-5-3-4-6-27-12;12-10-16-5-7(6-17-10)9(11(13,14)15)19-8-3-1-2-4-18-8;7-5-11-1-3(2-12-5)4(13)6(8,9)10;6-5-7-1-4(3-9)2-8-5;/h7,9-13,20-21H,3-6,8H2,1-2H3;3,5-9,16,31H,4H2,1-2H3;7-9,12,14H,3-6H2,1-2H3;5-6,8-9H,1-4H2;1-2,4,13H;1-3H;1H4/t13-,20?,21?;9-,16?;;;;;/m11...../s1
• InChIKey: KDTUSSHHISDIFB-DYPLLQNGSA-N
• XLogP: 16.93
• TPSA: 425.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.01
LogP ≤ 5	16.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate?

The IUPAC name of 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate (CID 167604199) is 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate.

What is the SMILES notation for 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate?

The canonical SMILES for 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate is C.COC(=O)c1c(-c2ncc(C(OC3CCCCO3)C(F)(F)F)cn2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ncc(C(O)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ncc(C(OC3CCCCO3)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F.FC(F)(F)C(OC1CCCCO1)c1cnc(Cl)nc1.O=Cc1cnc(Cl)nc1.OC(c1cnc(Cl)nc1)C(F)(F)F.

What is the InChIKey of 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate?

The InChIKey is KDTUSSHHISDIFB-DYPLLQNGSA-N. The full InChI is InChI=1S/C24H24F5N5O4.C19H16F5N5O3.C17H19F3N4O4.C11H12ClF3N2O2.C6H4ClF3N2O.C5H3ClN2O.CH4/c1-13(16-7-15(25)11-30-22(16)26)37-19(35)8-18-17(12-33-34(18)2)23-31-9-14(10-32-23)21(24(27,28)29)38-20-5-3-4-6-36-20;1-9(12-3-11(20)7-25-17(12)21)32-15(30)4-14-13(8-28-29(14)2)18-26-5-10(6-27-18)16(31)19(22,23)24;1-24-13(16(25)26-2)11(9-23-24)15-21-7-10(8-22-15)14(17(18,19)20)28-12-5-3-4-6-27-12;12-10-16-5-7(6-17-10)9(11(13,14)15)19-8-3-1-2-4-18-8;7-5-11-1-3(2-12-5)4(13)6(8,9)10;6-5-7-1-4(3-9)2-8-5;/h7,9-13,20-21H,3-6,8H2,1-2H3;3,5-9,16,31H,4H2,1-2H3;7-9,12,14H,3-6H2,1-2H3;5-6,8-9H,1-4H2;1-2,4,13H;1-3H;1H4/t13-,20?,21?;9-,16?;;;;;/m11...../s1.

What are the key properties of 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate?

2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate has a molecular weight of 2067.01 g/mol, XLogP of 16.93, 24 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloropyrimidine-5-carbaldehyde;1-(2-chloropyrimidin-5-yl)-2,2,2-trifluoroethanol;2-chloro-5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazol-5-yl]acetate;methane;methyl 1-methyl-4-[5-[2,2,2-trifluoro-1-(oxan-2-yloxy)ethyl]pyrimidin-2-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 167604199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).