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

C22H22N4O5 — CID 45118864

IUPAC[4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C(=O)Nc2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C22H22N4O5/c1-12-10-15(11-13(2)18(12)31-14(3)27)20(28)24-17-19(23)26(16-8-6-5-7-9-16)22(30)25(4)21(17)29/h5-11H,23H2,1-4H3,(H,24,28)
InChIKeyWOQSBFVKMXDNIV-UHFFFAOYSA-N
MW422.44 g/mol
LogP1.91
Rot. Bonds4

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

[4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate (PubChem CID 45118864) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is [4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate
PubChem CID45118864
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name[4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C(=O)Nc2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C22H22N4O5/c1-12-10-15(11-13(2)18(12)31-14(3)27)20(28)24-17-19(23)26(16-8-6-5-7-9-16)22(30)25(4)21(17)29/h5-11H,23H2,1-4H3,(H,24,28)
InChIKeyWOQSBFVKMXDNIV-UHFFFAOYSA-N
XLogP1.91
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-3-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]phenyl] acetate
CID 45118880
N-(6-amino-1,3-dimethyl-2,4,7-trioxo-1,3-diazepin-5-yl)benzamide
CID 171978184
(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid
CID 22922050
[2,3-diacetyloxy-5-(phenylcarbamoyl)phenyl] acetate
CID 14793866
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4,5-trimethoxybenzamide
CID 981598
N-(4-fluoro-3-methylphenyl)-3-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 53157091
(1,3-dioxo-2-phenylimidazo[5,1-b][3]benzazepin-11-yl) acetate
CID 14687057
N-[1-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 598377
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide
CID 17458410
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
CID 2583203

Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate (CID 45118864) is [4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(C(=O)Nc2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)cc1C.
What is the InChIKey of [4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate?
The InChIKey is WOQSBFVKMXDNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-12-10-15(11-13(2)18(12)31-14(3)27)20(28)24-17-19(23)26(16-8-6-5-7-9-16)22(30)25(4)21(17)29/h5-11H,23H2,1-4H3,(H,24,28).
What are the key properties of [4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate?
[4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate has a molecular weight of 422.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)carbamoyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 45118864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).