4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine

C18H25BN4O2 — CID 155572737

IUPAC4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
SMILESCCCC(CC)Nc1nc(Nc2ccc3c(c2)COB3O)ncc1C
InChIInChI=1S/C18H25BN4O2/c1-4-6-14(5-2)21-17-12(3)10-20-18(23-17)22-15-7-8-16-13(9-15)11-25-19(16)24/h7-10,14,24H,4-6,11H2,1-3H3,(H2,20,21,22,23)
InChIKeyQFFRULUMGBOZAQ-UHFFFAOYSA-N
MW340.24 g/mol
LogP2.74
Rot. Bonds7

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

4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 155572737) has the molecular formula C18H25BN4O2 and a molecular weight of 340.24 g/mol. Its IUPAC name is 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
PubChem CID155572737
Molecular FormulaC18H25BN4O2
Molecular Weight340.24 g/mol
Exact Mass340.21
IUPAC Name4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
SMILESCCCC(CC)Nc1nc(Nc2ccc3c(c2)COB3O)ncc1C
InChIInChI=1S/C18H25BN4O2/c1-4-6-14(5-2)21-17-12(3)10-20-18(23-17)22-15-7-8-16-13(9-15)11-25-19(16)24/h7-10,14,24H,4-6,11H2,1-3H3,(H2,20,21,22,23)
InChIKeyQFFRULUMGBOZAQ-UHFFFAOYSA-N
XLogP2.74
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 52.74
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 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine (CID 155572737) is 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine is CCCC(CC)Nc1nc(Nc2ccc3c(c2)COB3O)ncc1C.
What is the InChIKey of 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is QFFRULUMGBOZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN4O2/c1-4-6-14(5-2)21-17-12(3)10-20-18(23-17)22-15-7-8-16-13(9-15)11-25-19(16)24/h7-10,14,24H,4-6,11H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine?
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 340.24 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 155572737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).