[1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate

C21H25N7O4 — CID 139514898

IUPAC[1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate
SMILESCOc1cc(/C=C/c2ccc(N(CCO)CCn3cc(COC=O)nn3)cc2)nc(N)n1
InChIInChI=1S/C21H25N7O4/c1-31-20-12-17(23-21(22)24-20)5-2-16-3-6-19(7-4-16)27(10-11-29)8-9-28-13-18(25-26-28)14-32-15-30/h2-7,12-13,15,29H,8-11,14H2,1H3,(H2,22,23,24)/b5-2+
InChIKeySZNKMRRVARJLCI-GORDUTHDSA-N
MW439.48 g/mol
LogP1.00
Rot. Bonds12

About [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate

[1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate (PubChem CID 139514898) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate.

Molecular Properties

Compound Name[1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate
PubChem CID139514898
Molecular FormulaC21H25N7O4
Molecular Weight439.48 g/mol
Exact Mass439.20
IUPAC Name[1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate
SMILESCOc1cc(/C=C/c2ccc(N(CCO)CCn3cc(COC=O)nn3)cc2)nc(N)n1
InChIInChI=1S/C21H25N7O4/c1-31-20-12-17(23-21(22)24-20)5-2-16-3-6-19(7-4-16)27(10-11-29)8-9-28-13-18(25-26-28)14-32-15-30/h2-7,12-13,15,29H,8-11,14H2,1H3,(H2,22,23,24)/b5-2+
InChIKeySZNKMRRVARJLCI-GORDUTHDSA-N
XLogP1.00
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate
CID 158093642
4-ethoxy-6-[(Z)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-amine
CID 99902154
carbamic acid;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol
CID 71435780
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-propoxypyrimidin-2-amine
CID 13285574
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
N-acetyl-N-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]acetamide
CID 129043640
N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 176550236
2-[N-(2-hydroxyethyl)-4-[(E)-2-thiophen-2-ylethenyl]anilino]ethanol
CID 56646588
[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate
CID 22450722
2-[N-(2-aminoethyl)-4-[(E)-2-pyrimidin-4-ylethenyl]anilino]ethanol
CID 138670226
2-[4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]triazol-1-yl]ethanol
CID 66269596
3-[[1-[2-(dimethylamino)ethyl]triazol-4-yl]methoxy]propan-1-ol
CID 165456647

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate?
The IUPAC name of [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate (CID 139514898) is [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate.
What is the SMILES notation for [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate?
The canonical SMILES for [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate is COc1cc(/C=C/c2ccc(N(CCO)CCn3cc(COC=O)nn3)cc2)nc(N)n1.
What is the InChIKey of [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate?
The InChIKey is SZNKMRRVARJLCI-GORDUTHDSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-31-20-12-17(23-21(22)24-20)5-2-16-3-6-19(7-4-16)27(10-11-29)8-9-28-13-18(25-26-28)14-32-15-30/h2-7,12-13,15,29H,8-11,14H2,1H3,(H2,22,23,24)/b5-2+.
What are the key properties of [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate?
[1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate has a molecular weight of 439.48 g/mol, XLogP of 1.00, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[(E)-2-(2-amino-6-methoxypyrimidin-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethyl]triazol-4-yl]methyl formate is sourced from PubChem (CID 139514898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).