2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one

C26H29ClN4O — CID 19963646

IUPAC2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(Nc2ccccc2)n(C)c(=O)c1CCN1CC2CC(c3cccc(Cl)c3)C2C1
InChIInChI=1S/C26H29ClN4O/c1-17-22(25(32)30(2)26(28-17)29-21-9-4-3-5-10-21)11-12-31-15-19-14-23(24(19)16-31)18-7-6-8-20(27)13-18/h3-10,13,19,23-24H,11-12,14-16H2,1-2H3,(H,28,29)
InChIKeyFVPURTFYXKNITO-UHFFFAOYSA-N
MW449.00 g/mol
LogP4.76
Rot. Bonds6

About 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one

2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one (PubChem CID 19963646) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one
PubChem CID19963646
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC Name2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(Nc2ccccc2)n(C)c(=O)c1CCN1CC2CC(c3cccc(Cl)c3)C2C1
InChIInChI=1S/C26H29ClN4O/c1-17-22(25(32)30(2)26(28-17)29-21-9-4-3-5-10-21)11-12-31-15-19-14-23(24(19)16-31)18-7-6-8-20(27)13-18/h3-10,13,19,23-24H,11-12,14-16H2,1-2H3,(H,28,29)
InChIKeyFVPURTFYXKNITO-UHFFFAOYSA-N
XLogP4.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-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

6-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 19001838
6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 19001821
1-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,3-dimethylindol-2-one
CID 19963651
4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol
CID 22405811
1-chloro-3-[(1R,2S)-2-cyclopropylcyclopropyl]benzene
CID 54091231
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
1-phenyl-4-(6-phenyl-3-azabicyclo[3.2.0]heptan-3-yl)butan-1-ol
CID 22405844
N-benzyl-5-(3-chlorophenyl)-1-methylpiperidin-3-amine
CID 83993474
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]ethanone
CID 39239299
4-fluoro-N-methyl-N-[2-(6-phenyl-3-azabicyclo[3.2.0]heptan-3-yl)ethyl]benzamide
CID 22405862
N-(3-chlorophenyl)-3,5-dimethyl-4-(2-phenylethyl)piperazine-1-carboxamide
CID 110658318
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one (CID 19963646) is 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one is Cc1nc(Nc2ccccc2)n(C)c(=O)c1CCN1CC2CC(c3cccc(Cl)c3)C2C1.
What is the InChIKey of 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one?
The InChIKey is FVPURTFYXKNITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O/c1-17-22(25(32)30(2)26(28-17)29-21-9-4-3-5-10-21)11-12-31-15-19-14-23(24(19)16-31)18-7-6-8-20(27)13-18/h3-10,13,19,23-24H,11-12,14-16H2,1-2H3,(H,28,29).
What are the key properties of 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one?
2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one has a molecular weight of 449.00 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-[2-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 19963646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).