N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

C19H19BrN6O4 — CID 3971940

IUPACN-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESC=CCOc1ccc(Br)cc1C=NNC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C19H19BrN6O4/c1-4-7-30-14-6-5-13(20)8-12(14)9-22-23-15(27)10-26-11-21-16-17(26)24(2)19(29)25(3)18(16)28/h4-6,8-9,11H,1,7,10H2,2-3H3,(H,23,27)
InChIKeyDHSVWKFCVLBXSD-UHFFFAOYSA-N
MW475.30 g/mol
LogP0.91
Rot. Bonds7

About N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (PubChem CID 3971940) has the molecular formula C19H19BrN6O4 and a molecular weight of 475.30 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
PubChem CID3971940
Molecular FormulaC19H19BrN6O4
Molecular Weight475.30 g/mol
Exact Mass474.07
IUPAC NameN-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESC=CCOc1ccc(Br)cc1C=NNC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C19H19BrN6O4/c1-4-7-30-14-6-5-13(20)8-12(14)9-22-23-15(27)10-26-11-21-16-17(26)24(2)19(29)25(3)18(16)28/h4-6,8-9,11H,1,7,10H2,2-3H3,(H,23,27)
InChIKeyDHSVWKFCVLBXSD-UHFFFAOYSA-N
XLogP0.91
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135614243
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135615224
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135934039
N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 6005882
N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366009
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6864162
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 23610222
1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4547863
2-(benzotriazol-2-yl)-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 5454054

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (CID 3971940) is N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.
What is the SMILES notation for N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The canonical SMILES for N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is C=CCOc1ccc(Br)cc1C=NNC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The InChIKey is DHSVWKFCVLBXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O4/c1-4-7-30-14-6-5-13(20)8-12(14)9-22-23-15(27)10-26-11-21-16-17(26)24(2)19(29)25(3)18(16)28/h4-6,8-9,11H,1,7,10H2,2-3H3,(H,23,27).
What are the key properties of N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide has a molecular weight of 475.30 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is sourced from PubChem (CID 3971940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).