N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid

C81H110N22O8 — CID 157258184

About N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid

N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 157258184) has the molecular formula C81H110N22O8 and a molecular weight of 1519.92 g/mol. Its IUPAC name is N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid
• PubChem CID: 157258184
• Molecular Formula: C81H110N22O8
• Molecular Weight: 1519.92 g/mol
• Exact Mass: 1518.89
• IUPAC Name: N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid
• SMILES: CCOC(=O)c1cnc(NC2CCN(C)CC2)nc1.CN1CCC(N)CC1.CN1CCC(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CC1.CN1CCC(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCC(Nc2ncc(C(=O)O)cn2)CC1
• InChI: InChI=1S/C28H34N6O3.C23H26N6O.C13H20N4O2.C11H16N4O2.C6H14N2/c1-28(2,3)37-27(36)33-23-11-10-20(19-8-6-5-7-9-19)16-24(23)32-25(35)21-17-29-26(30-18-21)31-22-12-14-34(4)15-13-22;1-29-11-9-19(10-12-29)27-23-25-14-18(15-26-23)22(30)28-21-13-17(7-8-20(21)24)16-5-3-2-4-6-16;1-3-19-12(18)10-8-14-13(15-9-10)16-11-4-6-17(2)7-5-11;1-15-4-2-9(3-5-15)14-11-12-6-8(7-13-11)10(16)17;1-8-4-2-6(7)3-5-8/h5-11,16-18,22H,12-15H2,1-4H3,(H,32,35)(H,33,36)(H,29,30,31);2-8,13-15,19H,9-12,24H2,1H3,(H,28,30)(H,25,26,27);8-9,11H,3-7H2,1-2H3,(H,14,15,16);6-7,9H,2-5H2,1H3,(H,16,17)(H,12,13,14);6H,2-5,7H2,1H3
• InChIKey: AXDGXIJBNHBPEE-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 379.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1519.92
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid?

The IUPAC name of N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid (CID 157258184) is N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid?

The canonical SMILES for N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid is CCOC(=O)c1cnc(NC2CCN(C)CC2)nc1.CN1CCC(N)CC1.CN1CCC(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CC1.CN1CCC(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCC(Nc2ncc(C(=O)O)cn2)CC1.

What is the InChIKey of N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid?

The InChIKey is AXDGXIJBNHBPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3.C23H26N6O.C13H20N4O2.C11H16N4O2.C6H14N2/c1-28(2,3)37-27(36)33-23-11-10-20(19-8-6-5-7-9-19)16-24(23)32-25(35)21-17-29-26(30-18-21)31-22-12-14-34(4)15-13-22;1-29-11-9-19(10-12-29)27-23-25-14-18(15-26-23)22(30)28-21-13-17(7-8-20(21)24)16-5-3-2-4-6-16;1-3-19-12(18)10-8-14-13(15-9-10)16-11-4-6-17(2)7-5-11;1-15-4-2-9(3-5-15)14-11-12-6-8(7-13-11)10(16)17;1-8-4-2-6(7)3-5-8/h5-11,16-18,22H,12-15H2,1-4H3,(H,32,35)(H,33,36)(H,29,30,31);2-8,13-15,19H,9-12,24H2,1H3,(H,28,30)(H,25,26,27);8-9,11H,3-7H2,1-2H3,(H,14,15,16);6-7,9H,2-5H2,1H3,(H,16,17)(H,12,13,14);6H,2-5,7H2,1H3.

What are the key properties of N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid?

N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 1519.92 g/mol, XLogP of 10.61, 18 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-phenylphenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157258184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).