1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol

C11H18N2O3 — CID 171872275

IUPAC1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol
SMILESCc1cc(N)nc(C)c1C(O)C(O)CCO
InChIInChI=1S/C11H18N2O3/c1-6-5-9(12)13-7(2)10(6)11(16)8(15)3-4-14/h5,8,11,14-16H,3-4H2,1-2H3,(H2,12,13)
InChIKeyCQJTYPXQHFXYGK-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.06
Rot. Bonds4

About 1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol

1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol (PubChem CID 171872275) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol
PubChem CID171872275
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol
SMILESCc1cc(N)nc(C)c1C(O)C(O)CCO
InChIInChI=1S/C11H18N2O3/c1-6-5-9(12)13-7(2)10(6)11(16)8(15)3-4-14/h5,8,11,14-16H,3-4H2,1-2H3,(H2,12,13)
InChIKeyCQJTYPXQHFXYGK-UHFFFAOYSA-N
XLogP0.06
TPSA99.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol?
The IUPAC name of 1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol (CID 171872275) is 1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol?
The canonical SMILES for 1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol is Cc1cc(N)nc(C)c1C(O)C(O)CCO.
What is the InChIKey of 1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol?
The InChIKey is CQJTYPXQHFXYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-6-5-9(12)13-7(2)10(6)11(16)8(15)3-4-14/h5,8,11,14-16H,3-4H2,1-2H3,(H2,12,13).
What are the key properties of 1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol?
1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol has a molecular weight of 226.28 g/mol, XLogP of 0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol is sourced from PubChem (CID 171872275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).