4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol

C12H21N5O — CID 91792554

IUPAC4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESNc1nc(NCCCCO)cc(C2CC(N)C2)n1
InChIInChI=1S/C12H21N5O/c13-9-5-8(6-9)10-7-11(17-12(14)16-10)15-3-1-2-4-18/h7-9,18H,1-6,13H2,(H3,14,15,16,17)
InChIKeyKCUXIVOMKSXRQJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.45
Rot. Bonds6

About 4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol

4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 91792554) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol
PubChem CID91792554
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESNc1nc(NCCCCO)cc(C2CC(N)C2)n1
InChIInChI=1S/C12H21N5O/c13-9-5-8(6-9)10-7-11(17-12(14)16-10)15-3-1-2-4-18/h7-9,18H,1-6,13H2,(H3,14,15,16,17)
InChIKeyKCUXIVOMKSXRQJ-UHFFFAOYSA-N
XLogP0.45
TPSA110.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol (CID 91792554) is 4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol is Nc1nc(NCCCCO)cc(C2CC(N)C2)n1.
What is the InChIKey of 4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is KCUXIVOMKSXRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c13-9-5-8(6-9)10-7-11(17-12(14)16-10)15-3-1-2-4-18/h7-9,18H,1-6,13H2,(H3,14,15,16,17).
What are the key properties of 4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol?
4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 91792554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).