1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one

C24H24ClN3O3 — CID 159303713

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)CC2COC2)cn1Cc1ccccc1
InChIInChI=1S/C24H24ClN3O3/c1-16-21(25)8-5-9-22(16)26-24-27-23(30)19(11-20(29)10-18-14-31-15-18)13-28(24)12-17-6-3-2-4-7-17/h2-9,13,18H,10-12,14-15H2,1H3,(H,26,27,30)
InChIKeyLBQMFZGINYBBDS-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.15
Rot. Bonds8

About 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one

1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one (PubChem CID 159303713) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one
PubChem CID159303713
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)CC2COC2)cn1Cc1ccccc1
InChIInChI=1S/C24H24ClN3O3/c1-16-21(25)8-5-9-22(16)26-24-27-23(30)19(11-20(29)10-18-14-31-15-18)13-28(24)12-17-6-3-2-4-7-17/h2-9,13,18H,10-12,14-15H2,1H3,(H,26,27,30)
InChIKeyLBQMFZGINYBBDS-UHFFFAOYSA-N
XLogP4.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-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

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxetan-3-yl)acetamide
CID 134291313
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
CID 134290303
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide
CID 134290413
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
CID 134290301
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide
CID 134290796
1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid
CID 160501950
5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
CID 134290153
ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate
CID 163928985
2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 145173983
1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134290212
1-benzyl-N,N-dimethyl-2-(2-methylanilino)-4-oxopyrimidine-5-carboxamide
CID 134290420
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one (CID 159303713) is 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)CC2COC2)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one?
The InChIKey is LBQMFZGINYBBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-16-21(25)8-5-9-22(16)26-24-27-23(30)19(11-20(29)10-18-14-31-15-18)13-28(24)12-17-6-3-2-4-7-17/h2-9,13,18H,10-12,14-15H2,1H3,(H,26,27,30).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one has a molecular weight of 437.93 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one is sourced from PubChem (CID 159303713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).