1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine

C94H97N25O9S — CID 158829804

About 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine

1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 158829804) has the molecular formula C94H97N25O9S and a molecular weight of 1753.04 g/mol. Its IUPAC name is 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
• PubChem CID: 158829804
• Molecular Formula: C94H97N25O9S
• Molecular Weight: 1753.04 g/mol
• Exact Mass: 1751.76
• IUPAC Name: 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
• SMILES: C#CC(=O)Cc1cccc(-c2cc(NC)nc(N)n2)c1.C=CC(=O)CCc1ccc(-c2cc(NC)nc(N)n2)cc1.C=CC(=O)Nc1ccc(-c2cc(NC)nc(N)n2)cc1.C=CS(=O)(=O)Cc1cccc(-c2cc(NC)nc(N)n2)c1.CNc1cc(-c2cccc(CC(=O)C(=O)c3ccccc3)c2)nc(N)n1.CNc1cc(-c2cccc(CC(=O)C(C)=O)c2)nc(N)n1
• InChI: InChI=1S/C20H18N4O2.C16H18N4O.C15H16N4O2.C15H14N4O.C14H15N5O.C14H16N4O2S/c1-22-18-12-16(23-20(21)24-18)15-9-5-6-13(10-15)11-17(25)19(26)14-7-3-2-4-8-14;1-3-13(21)9-6-11-4-7-12(8-5-11)14-10-15(18-2)20-16(17)19-14;1-9(20)13(21)7-10-4-3-5-11(6-10)12-8-14(17-2)19-15(16)18-12;1-3-12(20)8-10-5-4-6-11(7-10)13-9-14(17-2)19-15(16)18-13;1-3-13(20)17-10-6-4-9(5-7-10)11-8-12(16-2)19-14(15)18-11;1-3-21(19,20)9-10-5-4-6-11(7-10)12-8-13(16-2)18-14(15)17-12/h2-10,12H,11H2,1H3,(H3,21,22,23,24);3-5,7-8,10H,1,6,9H2,2H3,(H3,17,18,19,20);3-6,8H,7H2,1-2H3,(H3,16,17,18,19);1,4-7,9H,8H2,2H3,(H3,16,17,18,19);3-8H,1H2,2H3,(H,17,20)(H3,15,16,18,19);3-8H,1,9H2,2H3,(H3,15,16,17,18)
• InChIKey: IWXBRLMVTYLFGU-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 548.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1753.04
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?

The IUPAC name of 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine (CID 158829804) is 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?

The canonical SMILES for 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine is C#CC(=O)Cc1cccc(-c2cc(NC)nc(N)n2)c1.C=CC(=O)CCc1ccc(-c2cc(NC)nc(N)n2)cc1.C=CC(=O)Nc1ccc(-c2cc(NC)nc(N)n2)cc1.C=CS(=O)(=O)Cc1cccc(-c2cc(NC)nc(N)n2)c1.CNc1cc(-c2cccc(CC(=O)C(=O)c3ccccc3)c2)nc(N)n1.CNc1cc(-c2cccc(CC(=O)C(C)=O)c2)nc(N)n1.

What is the InChIKey of 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?

The InChIKey is IWXBRLMVTYLFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.C16H18N4O.C15H16N4O2.C15H14N4O.C14H15N5O.C14H16N4O2S/c1-22-18-12-16(23-20(21)24-18)15-9-5-6-13(10-15)11-17(25)19(26)14-7-3-2-4-8-14;1-3-13(21)9-6-11-4-7-12(8-5-11)14-10-15(18-2)20-16(17)19-14;1-9(20)13(21)7-10-4-3-5-11(6-10)12-8-14(17-2)19-15(16)18-12;1-3-12(20)8-10-5-4-6-11(7-10)13-9-14(17-2)19-15(16)18-13;1-3-13(20)17-10-6-4-9(5-7-10)11-8-12(16-2)19-14(15)18-11;1-3-21(19,20)9-10-5-4-6-11(7-10)12-8-13(16-2)18-14(15)17-12/h2-10,12H,11H2,1H3,(H3,21,22,23,24);3-5,7-8,10H,1,6,9H2,2H3,(H3,17,18,19,20);3-6,8H,7H2,1-2H3,(H3,16,17,18,19);1,4-7,9H,8H2,2H3,(H3,16,17,18,19);3-8H,1H2,2H3,(H,17,20)(H3,15,16,18,19);3-8H,1,9H2,2H3,(H3,15,16,17,18).

What are the key properties of 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?

1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 1753.04 g/mol, XLogP of 11.92, 30 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 158829804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).