[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate

C107H130BrCl4F14N31O18 — CID 160952102

About [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate

[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate (PubChem CID 160952102) has the molecular formula C107H130BrCl4F14N31O18 and a molecular weight of 2626.10 g/mol. Its IUPAC name is [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate
• PubChem CID: 160952102
• Molecular Formula: C107H130BrCl4F14N31O18
• Molecular Weight: 2626.10 g/mol
• Exact Mass: 2621.79
• IUPAC Name: [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1ccn(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2nc(CO)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2nc(CO)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn[nH]1.COC(=O)c1cc(Cl)nc(Cl)n1.COC(=O)c1cc(NC2CCC(F)(F)CC2)nc(Cl)n1.NC1CCC(F)(F)CC1.O=C(O)c1ccn(-c2nc(CO)cc(NC3CCC(F)(F)CC3)n2)n1.OCc1cc(NC2CCC(F)(F)CC2)nc(Cl)n1
• InChI: InChI=1S/C17H20BrF2N5O2.2C17H21F2N5O3.C15H17F2N5O3.C12H14ClF2N3O2.C11H14ClF2N3O.C6H4Cl2N2O2.C6H11F2N.C6H8N2O2/c1-2-27-15(26)13-5-8-25(24-13)16-22-12(10-18)9-14(23-16)21-11-3-6-17(19,20)7-4-11;2*1-2-27-15(26)13-5-8-24(23-13)16-21-12(10-25)9-14(22-16)20-11-3-6-17(18,19)7-4-11;16-15(17)4-1-9(2-5-15)18-12-7-10(8-23)19-14(20-12)22-6-3-11(21-22)13(24)25;1-20-10(19)8-6-9(18-11(13)17-8)16-7-2-4-12(14,15)5-3-7;12-10-16-8(6-18)5-9(17-10)15-7-1-3-11(13,14)4-2-7;1-12-5(11)3-2-4(7)10-6(8)9-3;7-6(8)3-1-5(9)2-4-6;1-2-10-6(9)5-3-4-7-8-5/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22,23);2*5,8-9,11,25H,2-4,6-7,10H2,1H3,(H,20,21,22);3,6-7,9,23H,1-2,4-5,8H2,(H,24,25)(H,18,19,20);6-7H,2-5H2,1H3,(H,16,17,18);5,7,18H,1-4,6H2,(H,15,16,17);2H,1H3;5H,1-4,9H2;3-4H,2H2,1H3,(H,7,8)
• InChIKey: SVWXVYXZQGGFKT-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 654.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 47
• Rotatable Bonds: 32
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2626.10
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate?

The IUPAC name of [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate (CID 160952102) is [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate.

What is the SMILES notation for [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate?

The canonical SMILES for [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate is CCOC(=O)c1ccn(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2nc(CO)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2nc(CO)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn[nH]1.COC(=O)c1cc(Cl)nc(Cl)n1.COC(=O)c1cc(NC2CCC(F)(F)CC2)nc(Cl)n1.NC1CCC(F)(F)CC1.O=C(O)c1ccn(-c2nc(CO)cc(NC3CCC(F)(F)CC3)n2)n1.OCc1cc(NC2CCC(F)(F)CC2)nc(Cl)n1.

What is the InChIKey of [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate?

The InChIKey is SVWXVYXZQGGFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF2N5O2.2C17H21F2N5O3.C15H17F2N5O3.C12H14ClF2N3O2.C11H14ClF2N3O.C6H4Cl2N2O2.C6H11F2N.C6H8N2O2/c1-2-27-15(26)13-5-8-25(24-13)16-22-12(10-18)9-14(23-16)21-11-3-6-17(19,20)7-4-11;2*1-2-27-15(26)13-5-8-24(23-13)16-21-12(10-25)9-14(22-16)20-11-3-6-17(18,19)7-4-11;16-15(17)4-1-9(2-5-15)18-12-7-10(8-23)19-14(20-12)22-6-3-11(21-22)13(24)25;1-20-10(19)8-6-9(18-11(13)17-8)16-7-2-4-12(14,15)5-3-7;12-10-16-8(6-18)5-9(17-10)15-7-1-3-11(13,14)4-2-7;1-12-5(11)3-2-4(7)10-6(8)9-3;7-6(8)3-1-5(9)2-4-6;1-2-10-6(9)5-3-4-7-8-5/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22,23);2*5,8-9,11,25H,2-4,6-7,10H2,1H3,(H,20,21,22);3,6-7,9,23H,1-2,4-5,8H2,(H,24,25)(H,18,19,20);6-7H,2-5H2,1H3,(H,16,17,18);5,7,18H,1-4,6H2,(H,15,16,17);2H,1H3;5H,1-4,9H2;3-4H,2H2,1H3,(H,7,8).

What are the key properties of [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate?

[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate has a molecular weight of 2626.10 g/mol, XLogP of 19.41, 32 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;4,4-difluorocyclohexan-1-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;bis(ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(hydroxymethyl)pyrimidin-2-yl]pyrazole-3-carboxylate);ethyl 1H-pyrazole-5-carboxylate;methyl 2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate is sourced from PubChem (CID 160952102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).