[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol

C13H28N6O7 — CID 67848128

IUPAC[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol
SMILESCCCCO.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C9H18N6O6.C4H10O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-2-3-4-5/h16-21H,1-6H2;5H,2-4H2,1H3
InChIKeyUCBFGCFFKOMINB-UHFFFAOYSA-N
MW380.40 g/mol
LogP-3.23
Rot. Bonds11

About [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol

[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol (PubChem CID 67848128) has the molecular formula C13H28N6O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol.

Molecular Properties

Compound Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol
PubChem CID67848128
Molecular FormulaC13H28N6O7
Molecular Weight380.40 g/mol
Exact Mass380.20
IUPAC Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol
SMILESCCCCO.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C9H18N6O6.C4H10O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-2-3-4-5/h16-21H,1-6H2;5H,2-4H2,1H3
InChIKeyUCBFGCFFKOMINB-UHFFFAOYSA-N
XLogP-3.23
TPSA190.00 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500380.40
LogP ≤ 5-3.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697
[(4,6-diamino-1,3,5-triazin-2-yl)-pentylamino]methanol
CID 141133676
butan-1-ol;N,N-dimethylmethanamine
CID 87409376
butan-1-ol;plumbane
CID 173408910
butane;butan-1-ol
CID 19774960
tris(butan-1-ol);zirconium
CID 25200102
butan-1-ol;cadmium
CID 154199105
butan-1-ol;methanol
CID 23065762
butan-1-ol;nickel
CID 22477011
sodium butan-1-ol
CID 19366054
tetrakis(butan-1-ol);cerium
CID 87109841

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol?
The IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol (CID 67848128) is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol.
What is the SMILES notation for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol?
The canonical SMILES for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol is CCCCO.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1.
What is the InChIKey of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol?
The InChIKey is UCBFGCFFKOMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O6.C4H10O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-2-3-4-5/h16-21H,1-6H2;5H,2-4H2,1H3.
What are the key properties of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol?
[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol has a molecular weight of 380.40 g/mol, XLogP of -3.23, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;butan-1-ol is sourced from PubChem (CID 67848128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).