(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid

C22H20N4O8 — CID 22922050

IUPAC(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid
SMILESCC(=O)Oc1cccc(N(C(=O)O)c2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)c1OC(C)=O
InChIInChI=1S/C22H20N4O8/c1-12(27)33-16-11-7-10-15(18(16)34-13(2)28)26(22(31)32)17-19(23)25(14-8-5-4-6-9-14)21(30)24(3)20(17)29/h4-11H,23H2,1-3H3,(H,31,32)
InChIKeyQPSBDQAYPWTWLW-UHFFFAOYSA-N
MW468.42 g/mol
LogP1.79
Rot. Bonds5

About (4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid

(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid (PubChem CID 22922050) has the molecular formula C22H20N4O8 and a molecular weight of 468.42 g/mol. Its IUPAC name is (4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid.

Molecular Properties

Compound Name(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid
PubChem CID22922050
Molecular FormulaC22H20N4O8
Molecular Weight468.42 g/mol
Exact Mass468.13
IUPAC Name(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid
SMILESCC(=O)Oc1cccc(N(C(=O)O)c2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)c1OC(C)=O
InChIInChI=1S/C22H20N4O8/c1-12(27)33-16-11-7-10-15(18(16)34-13(2)28)26(22(31)32)17-19(23)25(14-8-5-4-6-9-14)21(30)24(3)20(17)29/h4-11H,23H2,1-3H3,(H,31,32)
InChIKeyQPSBDQAYPWTWLW-UHFFFAOYSA-N
XLogP1.79
TPSA163.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid?
The IUPAC name of (4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid (CID 22922050) is (4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid.
What is the SMILES notation for (4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid?
The canonical SMILES for (4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid is CC(=O)Oc1cccc(N(C(=O)O)c2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)c1OC(C)=O.
What is the InChIKey of (4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid?
The InChIKey is QPSBDQAYPWTWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O8/c1-12(27)33-16-11-7-10-15(18(16)34-13(2)28)26(22(31)32)17-19(23)25(14-8-5-4-6-9-14)21(30)24(3)20(17)29/h4-11H,23H2,1-3H3,(H,31,32).
What are the key properties of (4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid?
(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid has a molecular weight of 468.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid is sourced from PubChem (CID 22922050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).