2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine

C17H23BN4O2 — CID 155572908

IUPAC2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
SMILESCCC(CC)Nc1nc(Nc2ccc3c(c2)COB3O)ncc1C
InChIInChI=1S/C17H23BN4O2/c1-4-13(5-2)20-16-11(3)9-19-17(22-16)21-14-6-7-15-12(8-14)10-24-18(15)23/h6-9,13,23H,4-5,10H2,1-3H3,(H2,19,20,21,22)
InChIKeyHLYFSAUPIVRRCO-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.35
Rot. Bonds6

About 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine

2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine (PubChem CID 155572908) has the molecular formula C17H23BN4O2 and a molecular weight of 326.21 g/mol. Its IUPAC name is 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
PubChem CID155572908
Molecular FormulaC17H23BN4O2
Molecular Weight326.21 g/mol
Exact Mass326.19
IUPAC Name2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
SMILESCCC(CC)Nc1nc(Nc2ccc3c(c2)COB3O)ncc1C
InChIInChI=1S/C17H23BN4O2/c1-4-13(5-2)20-16-11(3)9-19-17(22-16)21-14-6-7-15-12(8-14)10-24-18(15)23/h6-9,13,23H,4-5,10H2,1-3H3,(H2,19,20,21,22)
InChIKeyHLYFSAUPIVRRCO-UHFFFAOYSA-N
XLogP2.35
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.35
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 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine (CID 155572908) is 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine is CCC(CC)Nc1nc(Nc2ccc3c(c2)COB3O)ncc1C.
What is the InChIKey of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine?
The InChIKey is HLYFSAUPIVRRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN4O2/c1-4-13(5-2)20-16-11(3)9-19-17(22-16)21-14-6-7-15-12(8-14)10-24-18(15)23/h6-9,13,23H,4-5,10H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine?
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine has a molecular weight of 326.21 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 155572908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).