4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one

C21H24N6O4 — CID 167821896

IUPAC4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(/C=C/c1cnc[nH]c1=O)N1CCCCC(C2CN(C(=O)c3cc(=O)[nH]cn3)C2)C1
InChIInChI=1S/C21H24N6O4/c28-18-7-17(23-13-24-18)21(31)27-10-16(11-27)15-3-1-2-6-26(9-15)19(29)5-4-14-8-22-12-25-20(14)30/h4-5,7-8,12-13,15-16H,1-3,6,9-11H2,(H,22,25,30)(H,23,24,28)/b5-4+
InChIKeyBCFBKDWKKFYYHK-SNAWJCMRSA-N
MW424.46 g/mol
LogP0.27
Rot. Bonds4

About 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one

4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 167821896) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID167821896
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(/C=C/c1cnc[nH]c1=O)N1CCCCC(C2CN(C(=O)c3cc(=O)[nH]cn3)C2)C1
InChIInChI=1S/C21H24N6O4/c28-18-7-17(23-13-24-18)21(31)27-10-16(11-27)15-3-1-2-6-26(9-15)19(29)5-4-14-8-22-12-25-20(14)30/h4-5,7-8,12-13,15-16H,1-3,6,9-11H2,(H,22,25,30)(H,23,24,28)/b5-4+
InChIKeyBCFBKDWKKFYYHK-SNAWJCMRSA-N
XLogP0.27
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one 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

4-(pyrrolidine-1-carbonyl)-1H-pyrimidin-6-one
CID 137147273
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid
CID 120689040
4-(4-methylsulfonylpiperazine-1-carbonyl)-1H-pyrimidin-6-one
CID 137147367
ethyl 1-(6-oxo-1H-pyrimidine-4-carbonyl)piperidine-4-carboxylate
CID 137147280
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
CID 8732836
cyclopropane;6-oxo-1H-pyrimidine-4-carboxylic acid
CID 175268591
4-[4-(5-methoxypyrimidin-2-yl)oxypiperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 154583725
2,3-dihydro-1H-inden-5-yl-[3-[1-(3H-imidazo[4,5-c]pyridine-7-carbonyl)azetidin-3-yl]azepan-1-yl]methanone
CID 167790437
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147286
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-imidazo[4,5-b]pyridin-5-yl)methanone
CID 97254888
4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one
CID 154770694
1-(6-oxo-1H-pyrazine-3-carbonyl)piperidine-3-sulfonamide
CID 61128657

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one (CID 167821896) is 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one is O=C(/C=C/c1cnc[nH]c1=O)N1CCCCC(C2CN(C(=O)c3cc(=O)[nH]cn3)C2)C1.
What is the InChIKey of 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is BCFBKDWKKFYYHK-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H24N6O4/c28-18-7-17(23-13-24-18)21(31)27-10-16(11-27)15-3-1-2-6-26(9-15)19(29)5-4-14-8-22-12-25-20(14)30/h4-5,7-8,12-13,15-16H,1-3,6,9-11H2,(H,22,25,30)(H,23,24,28)/b5-4+.
What are the key properties of 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one?
4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 424.46 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(E)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]azepan-3-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 167821896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).