2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide

C25H27ClN4O3 — CID 134290413

IUPAC2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)NC2CCOCC2)cn1Cc1ccccc1
InChIInChI=1S/C25H27ClN4O3/c1-17-21(26)8-5-9-22(17)28-25-29-24(32)19(14-23(31)27-20-10-12-33-13-11-20)16-30(25)15-18-6-3-2-4-7-18/h2-9,16,20H,10-15H2,1H3,(H,27,31)(H,28,29,32)
InChIKeyTUJVSSXWHFGVEM-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.83
Rot. Bonds7

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

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide (PubChem CID 134290413) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide
PubChem CID134290413
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)NC2CCOCC2)cn1Cc1ccccc1
InChIInChI=1S/C25H27ClN4O3/c1-17-21(26)8-5-9-22(17)28-25-29-24(32)19(14-23(31)27-20-10-12-33-13-11-20)16-30(25)15-18-6-3-2-4-7-18/h2-9,16,20H,10-15H2,1H3,(H,27,31)(H,28,29,32)
InChIKeyTUJVSSXWHFGVEM-UHFFFAOYSA-N
XLogP3.83
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxetan-3-yl)acetamide
CID 134291313
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
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
CID 134290303
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-(cyanomethyl)acetamide
CID 134290796
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
CID 134290301
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
2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
CID 118683422

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide (CID 134290413) is 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide is Cc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)NC2CCOCC2)cn1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide?
The InChIKey is TUJVSSXWHFGVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-17-21(26)8-5-9-22(17)28-25-29-24(32)19(14-23(31)27-20-10-12-33-13-11-20)16-30(25)15-18-6-3-2-4-7-18/h2-9,16,20H,10-15H2,1H3,(H,27,31)(H,28,29,32).
What are the key properties of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide?
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide has a molecular weight of 466.97 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 134290413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).