5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine

C14H16BFN4O2 — CID 155572746

IUPAC5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1nc(Nc2ccc3c(c2)COB3O)ncc1F
InChIInChI=1S/C14H16BFN4O2/c1-2-5-17-13-12(16)7-18-14(20-13)19-10-3-4-11-9(6-10)8-22-15(11)21/h3-4,6-7,21H,2,5,8H2,1H3,(H2,17,18,19,20)
InChIKeyXYEAULILFIJYJX-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.40
Rot. Bonds5

About 5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine

5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine (PubChem CID 155572746) has the molecular formula C14H16BFN4O2 and a molecular weight of 302.12 g/mol. Its IUPAC name is 5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine
PubChem CID155572746
Molecular FormulaC14H16BFN4O2
Molecular Weight302.12 g/mol
Exact Mass302.14
IUPAC Name5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1nc(Nc2ccc3c(c2)COB3O)ncc1F
InChIInChI=1S/C14H16BFN4O2/c1-2-5-17-13-12(16)7-18-14(20-13)19-10-3-4-11-9(6-10)8-22-15(11)21/h3-4,6-7,21H,2,5,8H2,1H3,(H2,17,18,19,20)
InChIKeyXYEAULILFIJYJX-UHFFFAOYSA-N
XLogP1.40
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine (CID 155572746) is 5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine is CCCNc1nc(Nc2ccc3c(c2)COB3O)ncc1F.
What is the InChIKey of 5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine?
The InChIKey is XYEAULILFIJYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BFN4O2/c1-2-5-17-13-12(16)7-18-14(20-13)19-10-3-4-11-9(6-10)8-22-15(11)21/h3-4,6-7,21H,2,5,8H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine?
5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine has a molecular weight of 302.12 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 155572746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).