tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine

C73H96Cl3N15O4 — CID 158276202

About tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine

tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine (PubChem CID 158276202) has the molecular formula C73H96Cl3N15O4 and a molecular weight of 1354.03 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine.

Molecular Properties

• Compound Name: tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine
• PubChem CID: 158276202
• Molecular Formula: C73H96Cl3N15O4
• Molecular Weight: 1354.03 g/mol
• Exact Mass: 1351.68
• IUPAC Name: tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Cl)nc(Cl)n1.Cc1ccc(Cc2cc(C)nc(Cl)n2)cc1.Cc1ccc(Cc2cc(C)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.Cc1ccc(Cc2cc(C)nc(N3CCNCC3)n2)cc1.Cc1ccc(N)cc1
• InChI: InChI=1S/C22H30N4O2.C17H22N4.C13H13ClN2.C9H18N2O2.C7H9N.C5H4Cl2N2/c1-16-6-8-18(9-7-16)15-19-14-17(2)23-20(24-19)25-10-12-26(13-11-25)21(27)28-22(3,4)5;1-13-3-5-15(6-4-13)12-16-11-14(2)19-17(20-16)21-9-7-18-8-10-21;1-9-3-5-11(6-4-9)8-12-7-10(2)15-13(14)16-12;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/h6-9,14H,10-13,15H2,1-5H3;3-6,11,18H,7-10,12H2,1-2H3;3-7H,8H2,1-2H3;10H,4-7H2,1-3H3;2-5H,8H2,1H3;2H,1H3
• InChIKey: GJQDXILDUQBGIL-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 218.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.03
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', '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-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine?

The IUPAC name of tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine (CID 158276202) is tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine.

What is the SMILES notation for tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine?

The canonical SMILES for tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine is CC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Cl)nc(Cl)n1.Cc1ccc(Cc2cc(C)nc(Cl)n2)cc1.Cc1ccc(Cc2cc(C)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.Cc1ccc(Cc2cc(C)nc(N3CCNCC3)n2)cc1.Cc1ccc(N)cc1.

What is the InChIKey of tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine?

The InChIKey is GJQDXILDUQBGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.C17H22N4.C13H13ClN2.C9H18N2O2.C7H9N.C5H4Cl2N2/c1-16-6-8-18(9-7-16)15-19-14-17(2)23-20(24-19)25-10-12-26(13-11-25)21(27)28-22(3,4)5;1-13-3-5-15(6-4-13)12-16-11-14(2)19-17(20-16)21-9-7-18-8-10-21;1-9-3-5-11(6-4-9)8-12-7-10(2)15-13(14)16-12;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/h6-9,14H,10-13,15H2,1-5H3;3-6,11,18H,7-10,12H2,1-2H3;3-7H,8H2,1-2H3;10H,4-7H2,1-3H3;2-5H,8H2,1H3;2H,1H3.

What are the key properties of tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine?

tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine has a molecular weight of 1354.03 g/mol, XLogP of 13.67, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-4-methyl-6-[(4-methylphenyl)methyl]pyrimidine;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-6-[(4-methylphenyl)methyl]-2-piperazin-1-ylpyrimidine is sourced from PubChem (CID 158276202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).