5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane

C55H52F14IN11O — CID 160596742

About 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane

5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane (PubChem CID 160596742) has the molecular formula C55H52F14IN11O and a molecular weight of 1275.97 g/mol. Its IUPAC name is 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane.

Molecular Properties

• Compound Name: 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane
• PubChem CID: 160596742
• Molecular Formula: C55H52F14IN11O
• Molecular Weight: 1275.97 g/mol
• Exact Mass: 1275.32
• IUPAC Name: 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane
• SMILES: C.CI.CN(c1ncnc(F)c1F)C1(c2ccc(C(F)(F)F)cc2)CC1.CN(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1(c2ccc(C(F)(F)F)cc2)CC1.Fc1ncnc(NC2(c3ccc(C(F)(F)F)cc3)CC2)c1F
• InChI: InChI=1S/C24H23F4N5O.C15H12F5N3.C14H10F5N3.CH3I.CH4/c1-33(23(10-11-23)17-6-8-18(9-7-17)24(26,27)28)22-20(25)21(31-14-32-22)30-13-16-4-2-15(3-5-16)12-19(29)34;1-23(13-11(16)12(17)21-8-22-13)14(6-7-14)9-2-4-10(5-3-9)15(18,19)20;15-10-11(16)20-7-21-12(10)22-13(5-6-13)8-1-3-9(4-2-8)14(17,18)19;1-2;/h2-9,14H,10-13H2,1H3,(H2,29,34)(H,30,31,32);2-5,8H,6-7H2,1H3;1-4,7H,5-6H2,(H,20,21,22);1H3;1H4
• InChIKey: RDSPYBXOZQYLPJ-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 150.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.97
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane?

The IUPAC name of 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane (CID 160596742) is 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane.

What is the SMILES notation for 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane?

The canonical SMILES for 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane is C.CI.CN(c1ncnc(F)c1F)C1(c2ccc(C(F)(F)F)cc2)CC1.CN(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1(c2ccc(C(F)(F)F)cc2)CC1.Fc1ncnc(NC2(c3ccc(C(F)(F)F)cc3)CC2)c1F.

What is the InChIKey of 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane?

The InChIKey is RDSPYBXOZQYLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O.C15H12F5N3.C14H10F5N3.CH3I.CH4/c1-33(23(10-11-23)17-6-8-18(9-7-17)24(26,27)28)22-20(25)21(31-14-32-22)30-13-16-4-2-15(3-5-16)12-19(29)34;1-23(13-11(16)12(17)21-8-22-13)14(6-7-14)9-2-4-10(5-3-9)15(18,19)20;15-10-11(16)20-7-21-12(10)22-13(5-6-13)8-1-3-9(4-2-8)14(17,18)19;1-2;/h2-9,14H,10-13H2,1H3,(H2,29,34)(H,30,31,32);2-5,8H,6-7H2,1H3;1-4,7H,5-6H2,(H,20,21,22);1H3;1H4.

What are the key properties of 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane?

5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane has a molecular weight of 1275.97 g/mol, XLogP of 13.86, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-N-methyl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;5,6-difluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[methyl-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;iodomethane;methane is sourced from PubChem (CID 160596742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).