4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine

C19H18BFN4O2 — CID 155572768

IUPAC4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)COB3O)nc1NCc1ccc(F)cc1
InChIInChI=1S/C19H18BFN4O2/c1-12-9-23-19(24-16-6-7-17-14(8-16)11-27-20(17)26)25-18(12)22-10-13-2-4-15(21)5-3-13/h2-9,26H,10-11H2,1H3,(H2,22,23,24,25)
InChIKeyXOCZMQGWSDWVGV-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.50
Rot. Bonds5

About 4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine

4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 155572768) has the molecular formula C19H18BFN4O2 and a molecular weight of 364.19 g/mol. Its IUPAC name is 4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
PubChem CID155572768
Molecular FormulaC19H18BFN4O2
Molecular Weight364.19 g/mol
Exact Mass364.15
IUPAC Name4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)COB3O)nc1NCc1ccc(F)cc1
InChIInChI=1S/C19H18BFN4O2/c1-12-9-23-19(24-16-6-7-17-14(8-16)11-27-20(17)26)25-18(12)22-10-13-2-4-15(21)5-3-13/h2-9,26H,10-11H2,1H3,(H2,22,23,24,25)
InChIKeyXOCZMQGWSDWVGV-UHFFFAOYSA-N
XLogP2.50
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 155572908
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 155572683
5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine
CID 155572746
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 155572737
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine
CID 155572723
4-N-[(4-fluorophenyl)methyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80777231
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155572599
(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902409
N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175090668
5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 58890958
2-N-(3,4-dimethylphenyl)-4-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917530
methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463517

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine (CID 155572768) is 4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccc3c(c2)COB3O)nc1NCc1ccc(F)cc1.
What is the InChIKey of 4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is XOCZMQGWSDWVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BFN4O2/c1-12-9-23-19(24-16-6-7-17-14(8-16)11-27-20(17)26)25-18(12)22-10-13-2-4-15(21)5-3-13/h2-9,26H,10-11H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine?
4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 364.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 155572768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).