4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol

C21H18BrN5O2 — CID 58039781

IUPAC4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol
SMILESOc1ccc(Cc2nc(NCc3ccco3)nc(Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C21H18BrN5O2/c22-15-5-7-16(8-6-15)24-21-26-19(12-14-3-9-17(28)10-4-14)25-20(27-21)23-13-18-2-1-11-29-18/h1-11,28H,12-13H2,(H2,23,24,25,26,27)
InChIKeyMZOGJNRJQULPKD-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.88
Rot. Bonds7

About 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol

4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol (PubChem CID 58039781) has the molecular formula C21H18BrN5O2 and a molecular weight of 452.31 g/mol. Its IUPAC name is 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol
PubChem CID58039781
Molecular FormulaC21H18BrN5O2
Molecular Weight452.31 g/mol
Exact Mass451.06
IUPAC Name4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol
SMILESOc1ccc(Cc2nc(NCc3ccco3)nc(Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C21H18BrN5O2/c22-15-5-7-16(8-6-15)24-21-26-19(12-14-3-9-17(28)10-4-14)25-20(27-21)23-13-18-2-1-11-29-18/h1-11,28H,12-13H2,(H2,23,24,25,26,27)
InChIKeyMZOGJNRJQULPKD-UHFFFAOYSA-N
XLogP4.88
TPSA96.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol with MolForge

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Related Compounds

2-N-(4-bromophenyl)-6-ethoxy-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 58039345
2-N,4-N-bis(4-fluorophenyl)-6-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 134140226
6-[[4-(furan-2-ylmethylamino)-6-[(4-hydroxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 58039906
4-(furan-2-ylmethylamino)-6-(4-hydroxyanilino)-1H-1,3,5-triazin-2-one
CID 135870752
6-chloro-4-N-(furan-2-ylmethyl)-2-N-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine
CID 790413
6-chloro-4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 694087
4-(furan-2-ylmethyl)phenol
CID 11367276
2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 3116177
4-[2-[[4-anilino-6-[4-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 11181674
2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 5334418
N-(4-bromophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 58090749
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 108899432

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol?
The IUPAC name of 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol (CID 58039781) is 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol?
The canonical SMILES for 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol is Oc1ccc(Cc2nc(NCc3ccco3)nc(Nc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol?
The InChIKey is MZOGJNRJQULPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2/c22-15-5-7-16(8-6-15)24-21-26-19(12-14-3-9-17(28)10-4-14)25-20(27-21)23-13-18-2-1-11-29-18/h1-11,28H,12-13H2,(H2,23,24,25,26,27).
What are the key properties of 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol?
4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol has a molecular weight of 452.31 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromoanilino)-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]methyl]phenol is sourced from PubChem (CID 58039781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).