4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine

C16H30N4O3 — CID 44577444

IUPAC4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine
SMILESCCOc1cc(OCCCCN)nc(NCCCOC(C)C)n1
InChIInChI=1S/C16H30N4O3/c1-4-21-14-12-15(23-10-6-5-8-17)20-16(19-14)18-9-7-11-22-13(2)3/h12-13H,4-11,17H2,1-3H3,(H,18,19,20)
InChIKeyBERPNZOWCUHWBT-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.22
Rot. Bonds13

About 4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine

4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine (PubChem CID 44577444) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine
PubChem CID44577444
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Name4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine
SMILESCCOc1cc(OCCCCN)nc(NCCCOC(C)C)n1
InChIInChI=1S/C16H30N4O3/c1-4-21-14-12-15(23-10-6-5-8-17)20-16(19-14)18-9-7-11-22-13(2)3/h12-13H,4-11,17H2,1-3H3,(H,18,19,20)
InChIKeyBERPNZOWCUHWBT-UHFFFAOYSA-N
XLogP2.22
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine (CID 44577444) is 4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine is CCOc1cc(OCCCCN)nc(NCCCOC(C)C)n1.
What is the InChIKey of 4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine?
The InChIKey is BERPNZOWCUHWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-4-21-14-12-15(23-10-6-5-8-17)20-16(19-14)18-9-7-11-22-13(2)3/h12-13H,4-11,17H2,1-3H3,(H,18,19,20).
What are the key properties of 4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine?
4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine has a molecular weight of 326.44 g/mol, XLogP of 2.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutoxy)-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine is sourced from PubChem (CID 44577444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).