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

C20H18ClN3O3 — CID 134290303

IUPAC2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)O)cn1Cc1ccccc1
InChIInChI=1S/C20H18ClN3O3/c1-13-16(21)8-5-9-17(13)22-20-23-19(27)15(10-18(25)26)12-24(20)11-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,25,26)(H,22,23,27)
InChIKeyIPYDVFGXLIBAEF-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.62
Rot. Bonds6

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

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid (PubChem CID 134290303) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
PubChem CID134290303
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)O)cn1Cc1ccccc1
InChIInChI=1S/C20H18ClN3O3/c1-13-16(21)8-5-9-17(13)22-20-23-19(27)15(10-18(25)26)12-24(20)11-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,25,26)(H,22,23,27)
InChIKeyIPYDVFGXLIBAEF-UHFFFAOYSA-N
XLogP3.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxetan-3-yl)acetamide
CID 134291313
5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
CID 134290153
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-(oxan-4-yl)acetamide
CID 134290413
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-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-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 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid (CID 134290303) is 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid is Cc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)O)cn1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid?
The InChIKey is IPYDVFGXLIBAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-13-16(21)8-5-9-17(13)22-20-23-19(27)15(10-18(25)26)12-24(20)11-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,25,26)(H,22,23,27).
What are the key properties of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid?
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid has a molecular weight of 383.84 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 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]acetic acid is sourced from PubChem (CID 134290303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).