tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde

C73H96Cl5F3N18O5 — CID 162072627

About tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 162072627) has the molecular formula C73H96Cl5F3N18O5 and a molecular weight of 1539.95 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 162072627
• Molecular Formula: C73H96Cl5F3N18O5
• Molecular Weight: 1539.95 g/mol
• Exact Mass: 1536.62
• IUPAC Name: tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Cl)nc(Cl)n1.Cc1ccc(N)cc1.Cc1ccc(Nc2cc(C)nc(Cl)n2)cc1.Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.Cc1ccc(Nc2cc(C)nc(N3CCNCC3)n2)cc1.ClCCl.O=CC(F)(F)F
• InChI: InChI=1S/C21H29N5O2.C16H21N5.C12H12ClN3.C9H18N2O2.C7H9N.C5H4Cl2N2.C2HF3O.CH2Cl2/c1-15-6-8-17(9-7-15)23-18-14-16(2)22-19(24-18)25-10-12-26(13-11-25)20(27)28-21(3,4)5;1-12-3-5-14(6-4-12)19-15-11-13(2)18-16(20-15)21-9-7-17-8-10-21;1-8-3-5-10(6-4-8)15-11-7-9(2)14-12(13)16-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-2-4-7(8)5-3-6;1-3-2-4(6)9-5(7)8-3;3-2(4,5)1-6;2-1-3/h6-9,14H,10-13H2,1-5H3,(H,22,23,24);3-6,11,17H,7-10H2,1-2H3,(H,18,19,20);3-7H,1-2H3,(H,14,15,16);10H,4-7H2,1-3H3;2-5H,8H2,1H3;2H,1H3;1H;1H2
• InChIKey: ZBHGVNSIIVVWPV-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 271.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1539.95
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde (CID 162072627) is tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Cl)nc(Cl)n1.Cc1ccc(N)cc1.Cc1ccc(Nc2cc(C)nc(Cl)n2)cc1.Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.Cc1ccc(Nc2cc(C)nc(N3CCNCC3)n2)cc1.ClCCl.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is ZBHGVNSIIVVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.C16H21N5.C12H12ClN3.C9H18N2O2.C7H9N.C5H4Cl2N2.C2HF3O.CH2Cl2/c1-15-6-8-17(9-7-15)23-18-14-16(2)22-19(24-18)25-10-12-26(13-11-25)20(27)28-21(3,4)5;1-12-3-5-14(6-4-12)19-15-11-13(2)18-16(20-15)21-9-7-17-8-10-21;1-8-3-5-10(6-4-8)15-11-7-9(2)14-12(13)16-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-2-4-7(8)5-3-6;1-3-2-4(6)9-5(7)8-3;3-2(4,5)1-6;2-1-3/h6-9,14H,10-13H2,1-5H3,(H,22,23,24);3-6,11,17H,7-10H2,1-2H3,(H,18,19,20);3-7H,1-2H3,(H,14,15,16);10H,4-7H2,1-3H3;2-5H,8H2,1H3;2H,1H3;1H;1H2.

What are the key properties of tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde?

tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1539.95 g/mol, XLogP of 16.30, 8 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;6-methyl-N-(4-methylphenyl)-2-piperazin-1-ylpyrimidin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162072627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).