5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid

C14H23N3O3 — CID 107853418

IUPAC5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCCCCCCO)c(C(=O)O)n1
InChIInChI=1S/C14H23N3O3/c1-10(2)13-16-9-11(12(17-13)14(19)20)15-7-5-3-4-6-8-18/h9-10,15,18H,3-8H2,1-2H3,(H,19,20)
InChIKeyATBJNINYHKTAEX-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.26
Rot. Bonds9

About 5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 107853418) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID107853418
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCCCCCCO)c(C(=O)O)n1
InChIInChI=1S/C14H23N3O3/c1-10(2)13-16-9-11(12(17-13)14(19)20)15-7-5-3-4-6-8-18/h9-10,15,18H,3-8H2,1-2H3,(H,19,20)
InChIKeyATBJNINYHKTAEX-UHFFFAOYSA-N
XLogP2.26
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 107853418) is 5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(NCCCCCCO)c(C(=O)O)n1.
What is the InChIKey of 5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is ATBJNINYHKTAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)13-16-9-11(12(17-13)14(19)20)15-7-5-3-4-6-8-18/h9-10,15,18H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-hydroxyhexylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107853418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).