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

C22H20FN3O5 — CID 51368774

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1CCO
InChIInChI=1S/C22H20FN3O5/c1-13-17(8-9-27)22(29)26(21(24-13)14-2-4-15(23)5-3-14)11-20(28)25-16-6-7-18-19(10-16)31-12-30-18/h2-7,10,27H,8-9,11-12H2,1H3,(H,25,28)
InChIKeyVPYJIDTXZLXPST-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.26
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide (PubChem CID 51368774) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
PubChem CID51368774
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1CCO
InChIInChI=1S/C22H20FN3O5/c1-13-17(8-9-27)22(29)26(21(24-13)14-2-4-15(23)5-3-14)11-20(28)25-16-6-7-18-19(10-16)31-12-30-18/h2-7,10,27H,8-9,11-12H2,1H3,(H,25,28)
InChIKeyVPYJIDTXZLXPST-UHFFFAOYSA-N
XLogP2.26
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51368778
2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51368740
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 51368884
N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 91912020
N-(2,4-difluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
CID 51368513
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713712
2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51368620
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51370618
2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51368489
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 95185388
N-(3-cyanophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 51368892
N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135676996

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide (CID 51368774) is N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide is Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1CCO.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The InChIKey is VPYJIDTXZLXPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-13-17(8-9-27)22(29)26(21(24-13)14-2-4-15(23)5-3-14)11-20(28)25-16-6-7-18-19(10-16)31-12-30-18/h2-7,10,27H,8-9,11-12H2,1H3,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide has a molecular weight of 425.42 g/mol, XLogP of 2.26, 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-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 51368774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).