3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine

C9H17N5O2 — CID 83178530

IUPAC3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine
SMILESCOc1nc(NC(C)CCN)nc(OC)n1
InChIInChI=1S/C9H17N5O2/c1-6(4-5-10)11-7-12-8(15-2)14-9(13-7)16-3/h6H,4-5,10H2,1-3H3,(H,11,12,13,14)
InChIKeyHBUGBMJCVJKCQN-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.04
Rot. Bonds6

About 3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine

3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine (PubChem CID 83178530) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine
PubChem CID83178530
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine
SMILESCOc1nc(NC(C)CCN)nc(OC)n1
InChIInChI=1S/C9H17N5O2/c1-6(4-5-10)11-7-12-8(15-2)14-9(13-7)16-3/h6H,4-5,10H2,1-3H3,(H,11,12,13,14)
InChIKeyHBUGBMJCVJKCQN-UHFFFAOYSA-N
XLogP0.04
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine?
The IUPAC name of 3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine (CID 83178530) is 3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine.
What is the SMILES notation for 3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine?
The canonical SMILES for 3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine is COc1nc(NC(C)CCN)nc(OC)n1.
What is the InChIKey of 3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine?
The InChIKey is HBUGBMJCVJKCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-6(4-5-10)11-7-12-8(15-2)14-9(13-7)16-3/h6H,4-5,10H2,1-3H3,(H,11,12,13,14).
What are the key properties of 3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine?
3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine has a molecular weight of 227.27 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine is sourced from PubChem (CID 83178530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).