2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol

C22H35N7O2 — CID 177317161

IUPAC2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol
SMILESCCCCN(CCO)c1nc(N)nc(/C=N/Cc2ccc(CNCCOC)cc2)c1N
InChIInChI=1S/C22H35N7O2/c1-3-4-10-29(11-12-30)21-20(23)19(27-22(24)28-21)16-26-15-18-7-5-17(6-8-18)14-25-9-13-31-2/h5-8,16,25,30H,3-4,9-15,23H2,1-2H3,(H2,24,27,28)/b26-16+
InChIKeyVGXUKEYMGMNEER-WGOQTCKBSA-N
MW429.57 g/mol
LogP1.59
Rot. Bonds14

About 2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol

2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol (PubChem CID 177317161) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol
PubChem CID177317161
Molecular FormulaC22H35N7O2
Molecular Weight429.57 g/mol
Exact Mass429.29
IUPAC Name2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol
SMILESCCCCN(CCO)c1nc(N)nc(/C=N/Cc2ccc(CNCCOC)cc2)c1N
InChIInChI=1S/C22H35N7O2/c1-3-4-10-29(11-12-30)21-20(23)19(27-22(24)28-21)16-26-15-18-7-5-17(6-8-18)14-25-9-13-31-2/h5-8,16,25,30H,3-4,9-15,23H2,1-2H3,(H2,24,27,28)/b26-16+
InChIKeyVGXUKEYMGMNEER-WGOQTCKBSA-N
XLogP1.59
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol (CID 177317161) is 2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol is CCCCN(CCO)c1nc(N)nc(/C=N/Cc2ccc(CNCCOC)cc2)c1N.
What is the InChIKey of 2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is VGXUKEYMGMNEER-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H35N7O2/c1-3-4-10-29(11-12-30)21-20(23)19(27-22(24)28-21)16-26-15-18-7-5-17(6-8-18)14-25-9-13-31-2/h5-8,16,25,30H,3-4,9-15,23H2,1-2H3,(H2,24,27,28)/b26-16+.
What are the key properties of 2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol?
2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 429.57 g/mol, XLogP of 1.59, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 177317161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).