N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide

C21H21BrN4O2 — CID 51364728

IUPACN-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C21H21BrN4O2/c1-13-7-14(2)9-18(8-13)25-21-23-15(3)10-20(28)26(21)12-19(27)24-17-6-4-5-16(22)11-17/h4-11H,12H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyKLHVPFGPFRSMCS-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.31
Rot. Bonds5

About N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide

N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide (PubChem CID 51364728) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
PubChem CID51364728
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC NameN-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C21H21BrN4O2/c1-13-7-14(2)9-18(8-13)25-21-23-15(3)10-20(28)26(21)12-19(27)24-17-6-4-5-16(22)11-17/h4-11H,12H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyKLHVPFGPFRSMCS-UHFFFAOYSA-N
XLogP4.31
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 50928548
N-[4-(dimethylamino)phenyl]-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51364699
N-(3,4-difluorophenyl)-2-[4-methyl-2-(3-methylanilino)-6-oxopyrimidin-1-yl]acetamide
CID 53201916
N-(3-chlorophenyl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 53201894
N-(2-chloro-4-fluorophenyl)-2-[4-methyl-2-(3-methylanilino)-6-oxopyrimidin-1-yl]acetamide
CID 53201917
N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 53201891
N-methyl-2-[4-methyl-2-(3-methylanilino)-6-oxopyrimidin-1-yl]-N-phenylacetamide
CID 53201962
N-(3-bromophenyl)-2-(4-methyl-2-oxo-1-pyridinyl)acetamide
CID 115614106
2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]-N-(5-methylpyrazolidin-3-yl)acetamide
CID 133269417
N-(3-bromophenyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 60697679
N-(3-cyanophenyl)-2-(2,4-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 63768495
2-(2-amino-4-methyl-6-oxopyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 53201654

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide (CID 51364728) is N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide is Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2cccc(Br)c2)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The InChIKey is KLHVPFGPFRSMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-13-7-14(2)9-18(8-13)25-21-23-15(3)10-20(28)26(21)12-19(27)24-17-6-4-5-16(22)11-17/h4-11H,12H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide has a molecular weight of 441.33 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[2-(3,5-dimethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 51364728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).