ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen

C53H111N19O3 — CID 145385486

About ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen

ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen (PubChem CID 145385486) has the molecular formula C53H111N19O3 and a molecular weight of 1062.60 g/mol. Its IUPAC name is ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen
• PubChem CID: 145385486
• Molecular Formula: C53H111N19O3
• Molecular Weight: 1062.60 g/mol
• Exact Mass: 1061.91
• IUPAC Name: ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen
• SMILES: CC.CC.CNCCNC(C)c1cc(Nc2nc(C)cc(NC)n2)ccc1OC.CNCCNCc1cc(Nc2nccc(NC)n2)ccc1OC.CNCCNCc1cc(Nc2nccc(NC)n2)cnc1OC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C18H28N6O.C16H24N6O.C15H23N7O.2C2H6.12H2/c1-12-10-17(20-4)24-18(22-12)23-14-6-7-16(25-5)15(11-14)13(2)21-9-8-19-3;1-17-8-9-19-11-12-10-13(4-5-14(12)23-3)21-16-20-7-6-15(18-2)22-16;1-16-6-7-18-9-11-8-12(10-20-14(11)23-3)21-15-19-5-4-13(17-2)22-15;2*1-2;;;;;;;;;;;;/h6-7,10-11,13,19,21H,8-9H2,1-5H3,(H2,20,22,23,24);4-7,10,17,19H,8-9,11H2,1-3H3,(H2,18,20,21,22);4-5,8,10,16,18H,6-7,9H2,1-3H3,(H2,17,19,21,22);2*1-2H3;12*1H
• InChIKey: PHOQRIHRVMJLCU-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 262.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1062.60
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen?

The IUPAC name of ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen (CID 145385486) is ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen.

What is the SMILES notation for ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen?

The canonical SMILES for ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen is CC.CC.CNCCNC(C)c1cc(Nc2nc(C)cc(NC)n2)ccc1OC.CNCCNCc1cc(Nc2nccc(NC)n2)ccc1OC.CNCCNCc1cc(Nc2nccc(NC)n2)cnc1OC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen?

The InChIKey is PHOQRIHRVMJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.C16H24N6O.C15H23N7O.2C2H6.12H2/c1-12-10-17(20-4)24-18(22-12)23-14-6-7-16(25-5)15(11-14)13(2)21-9-8-19-3;1-17-8-9-19-11-12-10-13(4-5-14(12)23-3)21-16-20-7-6-15(18-2)22-16;1-16-6-7-18-9-11-8-12(10-20-14(11)23-3)21-15-19-5-4-13(17-2)22-15;2*1-2;;;;;;;;;;;;/h6-7,10-11,13,19,21H,8-9H2,1-5H3,(H2,20,22,23,24);4-7,10,17,19H,8-9,11H2,1-3H3,(H2,18,20,21,22);4-5,8,10,16,18H,6-7,9H2,1-3H3,(H2,17,19,21,22);2*1-2H3;12*1H.

What are the key properties of ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen?

ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen has a molecular weight of 1062.60 g/mol, XLogP of 10.01, 27 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen is sourced from PubChem (CID 145385486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).