[2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate

C22H20N4O7 — CID 45118880

IUPAC[2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)c1OC(C)=O
InChIInChI=1S/C22H20N4O7/c1-12(27)32-16-11-7-10-15(18(16)33-13(2)28)20(29)24-17-19(23)26(14-8-5-4-6-9-14)22(31)25(3)21(17)30/h4-11H,23H2,1-3H3,(H,24,29)
InChIKeyITHAPGDWQVPGSD-UHFFFAOYSA-N
MW452.42 g/mol
LogP1.22
Rot. Bonds5

About [2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate

[2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate (PubChem CID 45118880) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is [2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate
PubChem CID45118880
Molecular FormulaC22H20N4O7
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Name[2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)c1OC(C)=O
InChIInChI=1S/C22H20N4O7/c1-12(27)32-16-11-7-10-15(18(16)33-13(2)28)20(29)24-17-19(23)26(14-8-5-4-6-9-14)22(31)25(3)21(17)30/h4-11H,23H2,1-3H3,(H,24,29)
InChIKeyITHAPGDWQVPGSD-UHFFFAOYSA-N
XLogP1.22
TPSA151.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate
CID 45118864
(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid
CID 22922050
[2-acetyloxy-3-[1-(2,3-diacetyloxyphenyl)-2-phenylethenyl]phenyl] acetate
CID 54432476
[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]-(3,4-diacetyloxyphenyl)carbamic acid
CID 22922002
2-acetyloxybenzoic acid;ethene
CID 67877309
(1,3-dioxo-2-phenylimidazo[5,1-b][3]benzazepin-11-yl) acetate
CID 14687057
2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
[2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate
CID 146263738
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxybenzamide
CID 1043889
CID 67784645
CID 67784645
[2,3-diacetyloxy-5-(phenylcarbamoyl)phenyl] acetate
CID 14793866

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate (CID 45118880) is [2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate?
The InChIKey is ITHAPGDWQVPGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7/c1-12(27)32-16-11-7-10-15(18(16)33-13(2)28)20(29)24-17-19(23)26(14-8-5-4-6-9-14)22(31)25(3)21(17)30/h4-11H,23H2,1-3H3,(H,24,29).
What are the key properties of [2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate?
[2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate has a molecular weight of 452.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 45118880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).