2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde

C20H18ClN3O2 — CID 134290301

IUPAC2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC=O)cn1Cc1ccccc1
InChIInChI=1S/C20H18ClN3O2/c1-14-17(21)8-5-9-18(14)22-20-23-19(26)16(10-11-25)13-24(20)12-15-6-3-2-4-7-15/h2-9,11,13H,10,12H2,1H3,(H,22,23,26)
InChIKeyGMXLJCGFJFZVFI-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.74
Rot. Bonds6

About 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde (PubChem CID 134290301) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
PubChem CID134290301
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC=O)cn1Cc1ccccc1
InChIInChI=1S/C20H18ClN3O2/c1-14-17(21)8-5-9-18(14)22-20-23-19(26)16(10-11-25)13-24(20)12-15-6-3-2-4-7-15/h2-9,11,13H,10,12H2,1H3,(H,22,23,26)
InChIKeyGMXLJCGFJFZVFI-UHFFFAOYSA-N
XLogP3.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
CID 134290303
5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
CID 134290153
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide
CID 134290796
1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one
CID 159303713
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]-N-(oxan-4-yl)acetamide
CID 134290413
2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 145173983
ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate
CID 163928985
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
1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134290212
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde?
The IUPAC name of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde (CID 134290301) is 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde?
The canonical SMILES for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde is Cc1c(Cl)cccc1Nc1nc(=O)c(CC=O)cn1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde?
The InChIKey is GMXLJCGFJFZVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-14-17(21)8-5-9-18(14)22-20-23-19(26)16(10-11-25)13-24(20)12-15-6-3-2-4-7-15/h2-9,11,13H,10,12H2,1H3,(H,22,23,26).
What are the key properties of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde?
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde has a molecular weight of 367.84 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde is sourced from PubChem (CID 134290301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).