4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol

C14H17N3O2 — CID 136889447

IUPAC4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol
SMILESCCC(N)Cc1cnc(-c2ccc(O)c(O)c2)nc1
InChIInChI=1S/C14H17N3O2/c1-2-11(15)5-9-7-16-14(17-8-9)10-3-4-12(18)13(19)6-10/h3-4,6-8,11,18-19H,2,5,15H2,1H3
InChIKeyIRAWNRNIAYUVSI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.83
Rot. Bonds4

About 4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol

4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol (PubChem CID 136889447) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol
PubChem CID136889447
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol
SMILESCCC(N)Cc1cnc(-c2ccc(O)c(O)c2)nc1
InChIInChI=1S/C14H17N3O2/c1-2-11(15)5-9-7-16-14(17-8-9)10-3-4-12(18)13(19)6-10/h3-4,6-8,11,18-19H,2,5,15H2,1H3
InChIKeyIRAWNRNIAYUVSI-UHFFFAOYSA-N
XLogP1.83
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol (CID 136889447) is 4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol is CCC(N)Cc1cnc(-c2ccc(O)c(O)c2)nc1.
What is the InChIKey of 4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol?
The InChIKey is IRAWNRNIAYUVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-11(15)5-9-7-16-14(17-8-9)10-3-4-12(18)13(19)6-10/h3-4,6-8,11,18-19H,2,5,15H2,1H3.
What are the key properties of 4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol?
4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol has a molecular weight of 259.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminobutyl)pyrimidin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 136889447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).