5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol

C13H18N2O2 — CID 116686523

IUPAC5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol
SMILESC#CCC(C)NCc1c(CO)cnc(C)c1O
InChIInChI=1S/C13H18N2O2/c1-4-5-9(2)14-7-12-11(8-16)6-15-10(3)13(12)17/h1,6,9,14,16-17H,5,7-8H2,2-3H3
InChIKeyQFDSVCWQDBFLRO-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.09
Rot. Bonds5

About 5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol

5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol (PubChem CID 116686523) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol
PubChem CID116686523
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol
SMILESC#CCC(C)NCc1c(CO)cnc(C)c1O
InChIInChI=1S/C13H18N2O2/c1-4-5-9(2)14-7-12-11(8-16)6-15-10(3)13(12)17/h1,6,9,14,16-17H,5,7-8H2,2-3H3
InChIKeyQFDSVCWQDBFLRO-UHFFFAOYSA-N
XLogP1.09
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol (CID 116686523) is 5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol is C#CCC(C)NCc1c(CO)cnc(C)c1O.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol?
The InChIKey is QFDSVCWQDBFLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-5-9(2)14-7-12-11(8-16)6-15-10(3)13(12)17/h1,6,9,14,16-17H,5,7-8H2,2-3H3.
What are the key properties of 5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol?
5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol has a molecular weight of 234.30 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol is sourced from PubChem (CID 116686523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).