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

C73H104Cl5N19O6 — CID 157054589

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

tert-butyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-N-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine (PubChem CID 157054589) has the molecular formula C73H104Cl5N19O6 and a molecular weight of 1521.03 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-N-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-N-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine
• PubChem CID: 157054589
• Molecular Formula: C73H104Cl5N19O6
• Molecular Weight: 1521.03 g/mol
• Exact Mass: 1517.69
• IUPAC Name: tert-butyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-N-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Cl)nc(Cl)n1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(Cl)n1.Cc1ccc(N)cc1.Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.Cc1ccc(Nc2nc(C)cc(N3CCNCC3)n2)cc1.ClCCl
• InChI: InChI=1S/C21H29N5O2.C16H21N5.C14H21ClN4O2.C9H18N2O2.C7H9N.C5H4Cl2N2.CH2Cl2/c1-15-6-8-17(9-7-15)23-19-22-16(2)14-18(24-19)25-10-12-26(13-11-25)20(27)28-21(3,4)5;1-12-3-5-14(6-4-12)19-16-18-13(2)11-15(20-16)21-9-7-17-8-10-21;1-10-9-11(17-12(15)16-10)18-5-7-19(8-6-18)13(20)21-14(2,3)4;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;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);9H,5-8H2,1-4H3;10H,4-7H2,1-3H3;2-5H,8H2,1H3;2H,1H3;1H2
• InChIKey: AAPIUDRTMNCOCP-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 275.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 7
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.03
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-N-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine?

The IUPAC name of tert-butyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-N-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine (CID 157054589) is tert-butyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-N-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine.

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

The canonical SMILES for tert-butyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-N-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine is CC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Cl)nc(Cl)n1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(Cl)n1.Cc1ccc(N)cc1.Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.Cc1ccc(Nc2nc(C)cc(N3CCNCC3)n2)cc1.ClCCl.

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

The InChIKey is AAPIUDRTMNCOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.C16H21N5.C14H21ClN4O2.C9H18N2O2.C7H9N.C5H4Cl2N2.CH2Cl2/c1-15-6-8-17(9-7-15)23-19-22-16(2)14-18(24-19)25-10-12-26(13-11-25)20(27)28-21(3,4)5;1-12-3-5-14(6-4-12)19-16-18-13(2)11-15(20-16)21-9-7-17-8-10-21;1-10-9-11(17-12(15)16-10)18-5-7-19(8-6-18)13(20)21-14(2,3)4;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;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);9H,5-8H2,1-4H3;10H,4-7H2,1-3H3;2-5H,8H2,1H3;2H,1H3;1H2.

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

tert-butyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-N-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine has a molecular weight of 1521.03 g/mol, XLogP of 14.55, 7 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;dichloromethane;2,4-dichloro-6-methylpyrimidine;4-methylaniline;4-methyl-N-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 157054589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).