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

C22H22N4O4 — CID 53201891

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCCc1cccc(Nc2nc(C)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H22N4O4/c1-3-15-5-4-6-16(10-15)25-22-23-14(2)9-21(28)26(22)12-20(27)24-17-7-8-18-19(11-17)30-13-29-18/h4-11H,3,12-13H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyNHHUBDRYNOYMLV-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.23
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide (PubChem CID 53201891) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
PubChem CID53201891
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCCc1cccc(Nc2nc(C)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H22N4O4/c1-3-15-5-4-6-16(10-15)25-22-23-14(2)9-21(28)26(22)12-20(27)24-17-7-8-18-19(11-17)30-13-29-18/h4-11H,3,12-13H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyNHHUBDRYNOYMLV-UHFFFAOYSA-N
XLogP3.23
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 53201894
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51370618
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxopyridazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 53157324
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-(1,3-benzodioxol-5-yl)-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028556
N-(1,3-benzodioxol-5-yl)-2-[1-(3-chloro-2-methylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetamide
CID 20944100
2-[8-[(4-ethylanilino)methyl]-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(3-ethylphenyl)acetamide
CID 20922088
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 38766637
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[3-(2-pyridin-4-ylethyl)phenyl]acetamide
CID 46968973
N-(1,3-benzodioxol-5-yl)-2-[2-oxo-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)quinolin-1-yl]acetamide
CID 51369359
N-(1,3-benzodioxol-5-yl)-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028639

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide (CID 53201891) is N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide is CCc1cccc(Nc2nc(C)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The InChIKey is NHHUBDRYNOYMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-15-5-4-6-16(10-15)25-22-23-14(2)9-21(28)26(22)12-20(27)24-17-7-8-18-19(11-17)30-13-29-18/h4-11H,3,12-13H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide has a molecular weight of 406.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[2-(3-ethylanilino)-4-methyl-6-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 53201891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).