3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol

C16H23N5O — CID 72793042

IUPAC3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol
SMILESCCCCNc1ncc(-c2ccccn2)c(NCCCO)n1
InChIInChI=1S/C16H23N5O/c1-2-3-8-19-16-20-12-13(14-7-4-5-9-17-14)15(21-16)18-10-6-11-22/h4-5,7,9,12,22H,2-3,6,8,10-11H2,1H3,(H2,18,19,20,21)
InChIKeyBQWLIDAUTKRGNB-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.54
Rot. Bonds9

About 3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol

3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol (PubChem CID 72793042) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol
PubChem CID72793042
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol
SMILESCCCCNc1ncc(-c2ccccn2)c(NCCCO)n1
InChIInChI=1S/C16H23N5O/c1-2-3-8-19-16-20-12-13(14-7-4-5-9-17-14)15(21-16)18-10-6-11-22/h4-5,7,9,12,22H,2-3,6,8,10-11H2,1H3,(H2,18,19,20,21)
InChIKeyBQWLIDAUTKRGNB-UHFFFAOYSA-N
XLogP2.54
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.54
H-Bond Donors ≤ 53
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 3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol (CID 72793042) is 3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol is CCCCNc1ncc(-c2ccccn2)c(NCCCO)n1.
What is the InChIKey of 3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is BQWLIDAUTKRGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-2-3-8-19-16-20-12-13(14-7-4-5-9-17-14)15(21-16)18-10-6-11-22/h4-5,7,9,12,22H,2-3,6,8,10-11H2,1H3,(H2,18,19,20,21).
What are the key properties of 3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol?
3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 301.39 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 72793042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).