4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine

C15H29N5O3 — CID 44577447

IUPAC4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine
SMILESCOCCNc1nc(OCCCCN)cc(OCCN(C)C)n1
InChIInChI=1S/C15H29N5O3/c1-20(2)8-11-23-14-12-13(22-9-5-4-6-16)18-15(19-14)17-7-10-21-3/h12H,4-11,16H2,1-3H3,(H,17,18,19)
InChIKeyJLLJNWFDSATMDQ-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.59
Rot. Bonds13

About 4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine

4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine (PubChem CID 44577447) has the molecular formula C15H29N5O3 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine
PubChem CID44577447
Molecular FormulaC15H29N5O3
Molecular Weight327.43 g/mol
Exact Mass327.23
IUPAC Name4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine
SMILESCOCCNc1nc(OCCCCN)cc(OCCN(C)C)n1
InChIInChI=1S/C15H29N5O3/c1-20(2)8-11-23-14-12-13(22-9-5-4-6-16)18-15(19-14)17-7-10-21-3/h12H,4-11,16H2,1-3H3,(H,17,18,19)
InChIKeyJLLJNWFDSATMDQ-UHFFFAOYSA-N
XLogP0.59
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine (CID 44577447) is 4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine is COCCNc1nc(OCCCCN)cc(OCCN(C)C)n1.
What is the InChIKey of 4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine?
The InChIKey is JLLJNWFDSATMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O3/c1-20(2)8-11-23-14-12-13(22-9-5-4-6-16)18-15(19-14)17-7-10-21-3/h12H,4-11,16H2,1-3H3,(H,17,18,19).
What are the key properties of 4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine?
4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine has a molecular weight of 327.43 g/mol, XLogP of 0.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-2-amine is sourced from PubChem (CID 44577447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).