2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate

C66H82Cl2F8N20O7 — CID 159788169

About 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate

2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate (PubChem CID 159788169) has the molecular formula C66H82Cl2F8N20O7 and a molecular weight of 1490.40 g/mol. Its IUPAC name is 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate
• PubChem CID: 159788169
• Molecular Formula: C66H82Cl2F8N20O7
• Molecular Weight: 1490.40 g/mol
• Exact Mass: 1488.59
• IUPAC Name: 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate
• SMILES: COC(=O)c1nn(-c2nc(C)cc(NC3CCC(F)(F)CC3)n2)cc1C.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(=O)Cl)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(=O)O)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(Cl)n1.[H]/N=C/C(C)=C(N)C(=O)OC
• InChI: InChI=1S/C17H21F2N5O2.C16H18ClF2N5O.C16H19F2N5O2.C11H14ClF2N3.C6H10N2O2/c1-10-9-24(23-14(10)15(25)26-3)16-20-11(2)8-13(22-16)21-12-4-6-17(18,19)7-5-12;1-9-8-24(23-13(9)14(17)25)15-20-10(2)7-12(22-15)21-11-3-5-16(18,19)6-4-11;1-9-8-23(22-13(9)14(24)25)15-19-10(2)7-12(21-15)20-11-3-5-16(17,18)6-4-11;1-7-6-9(17-10(12)15-7)16-8-2-4-11(13,14)5-3-8;1-4(3-7)5(8)6(9)10-2/h8-9,12H,4-7H2,1-3H3,(H,20,21,22);7-8,11H,3-6H2,1-2H3,(H,20,21,22);7-8,11H,3-6H2,1-2H3,(H,24,25)(H,19,20,21);6,8H,2-5H2,1H3,(H,15,16,17);3,7H,8H2,1-2H3/b;;;;5-4?,7-3+
• InChIKey: XNQSYFIKPBQXLN-IWKRHAPQSA-N
• XLogP: 13.14
• TPSA: 361.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1490.40
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate?

The IUPAC name of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate (CID 159788169) is 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate.

What is the SMILES notation for 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate?

The canonical SMILES for 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate is COC(=O)c1nn(-c2nc(C)cc(NC3CCC(F)(F)CC3)n2)cc1C.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(=O)Cl)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(=O)O)n2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(Cl)n1.[H]/N=C/C(C)=C(N)C(=O)OC.

What is the InChIKey of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate?

The InChIKey is XNQSYFIKPBQXLN-IWKRHAPQSA-N. The full InChI is InChI=1S/C17H21F2N5O2.C16H18ClF2N5O.C16H19F2N5O2.C11H14ClF2N3.C6H10N2O2/c1-10-9-24(23-14(10)15(25)26-3)16-20-11(2)8-13(22-16)21-12-4-6-17(18,19)7-5-12;1-9-8-24(23-13(9)14(17)25)15-20-10(2)7-12(22-15)21-11-3-5-16(18,19)6-4-11;1-9-8-23(22-13(9)14(24)25)15-19-10(2)7-12(21-15)20-11-3-5-16(17,18)6-4-11;1-7-6-9(17-10(12)15-7)16-8-2-4-11(13,14)5-3-8;1-4(3-7)5(8)6(9)10-2/h8-9,12H,4-7H2,1-3H3,(H,20,21,22);7-8,11H,3-6H2,1-2H3,(H,20,21,22);7-8,11H,3-6H2,1-2H3,(H,24,25)(H,19,20,21);6,8H,2-5H2,1H3,(H,15,16,17);3,7H,8H2,1-2H3/b;;;;5-4?,7-3+.

What are the key properties of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate?

2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate has a molecular weight of 1490.40 g/mol, XLogP of 13.14, 16 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylic acid;methyl 2-amino-4-imino-3-methylbut-2-enoate;methyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 159788169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).