(2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol

C18H30N8O2 — CID 23928917

IUPAC(2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCCCn2ccnc2)nc(NCC2CCCO2)n1
InChIInChI=1S/C18H30N8O2/c1-2-14(12-27)22-18-24-16(20-6-4-8-26-9-7-19-13-26)23-17(25-18)21-11-15-5-3-10-28-15/h7,9,13-15,27H,2-6,8,10-12H2,1H3,(H3,20,21,22,23,24,25)/t14-,15?/m1/s1
InChIKeyCCBWYGVUXALTJD-GICMACPYSA-N
MW390.49 g/mol
LogP1.34
Rot. Bonds12

About (2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol

(2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol (PubChem CID 23928917) has the molecular formula C18H30N8O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
PubChem CID23928917
Molecular FormulaC18H30N8O2
Molecular Weight390.49 g/mol
Exact Mass390.25
IUPAC Name(2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCCCn2ccnc2)nc(NCC2CCCO2)n1
InChIInChI=1S/C18H30N8O2/c1-2-14(12-27)22-18-24-16(20-6-4-8-26-9-7-19-13-26)23-17(25-18)21-11-15-5-3-10-28-15/h7,9,13-15,27H,2-6,8,10-12H2,1H3,(H3,20,21,22,23,24,25)/t14-,15?/m1/s1
InChIKeyCCBWYGVUXALTJD-GICMACPYSA-N
XLogP1.34
TPSA122.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol (CID 23928917) is (2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCCCn2ccnc2)nc(NCC2CCCO2)n1.
What is the InChIKey of (2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The InChIKey is CCBWYGVUXALTJD-GICMACPYSA-N. The full InChI is InChI=1S/C18H30N8O2/c1-2-14(12-27)22-18-24-16(20-6-4-8-26-9-7-19-13-26)23-17(25-18)21-11-15-5-3-10-28-15/h7,9,13-15,27H,2-6,8,10-12H2,1H3,(H3,20,21,22,23,24,25)/t14-,15?/m1/s1.
What are the key properties of (2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
(2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol has a molecular weight of 390.49 g/mol, XLogP of 1.34, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 23928917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).