[5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate

C24H25N3O5 — CID 144509097

IUPAC[5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate
SMILESC=C/C=C(\C=C)C(=O)Nc1ccn(C2OC(COC(=O)c3ccccc3)CC2C)c(=O)n1
InChIInChI=1S/C24H25N3O5/c1-4-9-17(5-2)21(28)25-20-12-13-27(24(30)26-20)22-16(3)14-19(32-22)15-31-23(29)18-10-7-6-8-11-18/h4-13,16,19,22H,1-2,14-15H2,3H3,(H,25,26,28,30)/b17-9+
InChIKeyFASKFEYTZWLELW-RQZCQDPDSA-N
MW435.48 g/mol
LogP3.26
Rot. Bonds8

About [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate

[5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 144509097) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate
PubChem CID144509097
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name[5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate
SMILESC=C/C=C(\C=C)C(=O)Nc1ccn(C2OC(COC(=O)c3ccccc3)CC2C)c(=O)n1
InChIInChI=1S/C24H25N3O5/c1-4-9-17(5-2)21(28)25-20-12-13-27(24(30)26-20)22-16(3)14-19(32-22)15-31-23(29)18-10-7-6-8-11-18/h4-13,16,19,22H,1-2,14-15H2,3H3,(H,25,26,28,30)/b17-9+
InChIKeyFASKFEYTZWLELW-RQZCQDPDSA-N
XLogP3.26
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl 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

N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 97487692
[5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 155887060
[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate
CID 66804337
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
CID 11786168
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 167279399
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71344855
[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
CID 101025750

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate (CID 144509097) is [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate is C=C/C=C(\C=C)C(=O)Nc1ccn(C2OC(COC(=O)c3ccccc3)CC2C)c(=O)n1.
What is the InChIKey of [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is FASKFEYTZWLELW-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-4-9-17(5-2)21(28)25-20-12-13-27(24(30)26-20)22-16(3)14-19(32-22)15-31-23(29)18-10-7-6-8-11-18/h4-13,16,19,22H,1-2,14-15H2,3H3,(H,25,26,28,30)/b17-9+.
What are the key properties of [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate?
[5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 435.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 144509097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).