2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile

C25H23BrN8O4 — CID 3771868

IUPAC2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3cc(Br)c(OCC#N)c(OC)c3)n2)cc1
InChIInChI=1S/C25H23BrN8O4/c1-35-18-7-5-17(6-8-18)30-24-31-23(28-15-19-4-3-10-37-19)32-25(33-24)34-29-14-16-12-20(26)22(38-11-9-27)21(13-16)36-2/h3-8,10,12-14H,11,15H2,1-2H3,(H3,28,30,31,32,33,34)
InChIKeyMJVRQACQIJWTCI-UHFFFAOYSA-N
MW579.42 g/mol
LogP4.95
Rot. Bonds12

About 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile

2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile (PubChem CID 3771868) has the molecular formula C25H23BrN8O4 and a molecular weight of 579.42 g/mol. Its IUPAC name is 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
PubChem CID3771868
Molecular FormulaC25H23BrN8O4
Molecular Weight579.42 g/mol
Exact Mass578.10
IUPAC Name2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3cc(Br)c(OCC#N)c(OC)c3)n2)cc1
InChIInChI=1S/C25H23BrN8O4/c1-35-18-7-5-17(6-8-18)30-24-31-23(28-15-19-4-3-10-37-19)32-25(33-24)34-29-14-16-12-20(26)22(38-11-9-27)21(13-16)36-2/h3-8,10,12-14H,11,15H2,1-2H3,(H3,28,30,31,32,33,34)
InChIKeyMJVRQACQIJWTCI-UHFFFAOYSA-N
XLogP4.95
TPSA151.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.42
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile with MolForge

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Related Compounds

2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 5334418
2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 137127287
6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3099892
2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 91962050
2-N-[(2-fluorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 2853247
2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 91962085
2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 19579336
6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 90484442
6-chloro-4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 694087
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110508918
2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride
CID 136611937
2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
CID 136695926

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile (CID 3771868) is 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile is COc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3cc(Br)c(OCC#N)c(OC)c3)n2)cc1.
What is the InChIKey of 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile?
The InChIKey is MJVRQACQIJWTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN8O4/c1-35-18-7-5-17(6-8-18)30-24-31-23(28-15-19-4-3-10-37-19)32-25(33-24)34-29-14-16-12-20(26)22(38-11-9-27)21(13-16)36-2/h3-8,10,12-14H,11,15H2,1-2H3,(H3,28,30,31,32,33,34).
What are the key properties of 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile?
2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile has a molecular weight of 579.42 g/mol, XLogP of 4.95, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 3771868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).