ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate

C18H22N4O3 — CID 135426807

IUPACethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate
SMILESC=CC(CCc1ccc(C(=O)OCC)cc1)c1c(N)nc(N)[nH]c1=O
InChIInChI=1S/C18H22N4O3/c1-3-12(14-15(19)21-18(20)22-16(14)23)8-5-11-6-9-13(10-7-11)17(24)25-4-2/h3,6-7,9-10,12H,1,4-5,8H2,2H3,(H5,19,20,21,22,23)
InChIKeyFGBZUJXPLVUXJQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.01
Rot. Bonds7

About ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate

ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate (PubChem CID 135426807) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate
PubChem CID135426807
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate
SMILESC=CC(CCc1ccc(C(=O)OCC)cc1)c1c(N)nc(N)[nH]c1=O
InChIInChI=1S/C18H22N4O3/c1-3-12(14-15(19)21-18(20)22-16(14)23)8-5-11-6-9-13(10-7-11)17(24)25-4-2/h3,6-7,9-10,12H,1,4-5,8H2,2H3,(H5,19,20,21,22,23)
InChIKeyFGBZUJXPLVUXJQ-UHFFFAOYSA-N
XLogP2.01
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate 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

ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate
CID 135548178
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate
CID 135440348
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate
CID 135976864
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
CID 42637306
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid
CID 135710988
methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 135405210
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
CID 135444644

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate?
The IUPAC name of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate (CID 135426807) is ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate?
The canonical SMILES for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate is C=CC(CCc1ccc(C(=O)OCC)cc1)c1c(N)nc(N)[nH]c1=O.
What is the InChIKey of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate?
The InChIKey is FGBZUJXPLVUXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-12(14-15(19)21-18(20)22-16(14)23)8-5-11-6-9-13(10-7-11)17(24)25-4-2/h3,6-7,9-10,12H,1,4-5,8H2,2H3,(H5,19,20,21,22,23).
What are the key properties of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate?
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate is sourced from PubChem (CID 135426807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).