[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C22H24N4O5 — CID 5001808

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2C)cc1
InChIInChI=1S/C22H24N4O5/c1-12-6-8-15(9-7-12)26-13(2)10-16(14(26)3)21(29)31-11-17(27)18-19(23)24(4)22(30)25(5)20(18)28/h6-10H,11,23H2,1-5H3
InChIKeyLPJZKHSHIVQHDC-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.42
Rot. Bonds5

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 5001808) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID5001808
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2C)cc1
InChIInChI=1S/C22H24N4O5/c1-12-6-8-15(9-7-12)26-13(2)10-16(14(26)3)21(29)31-11-17(27)18-19(23)24(4)22(30)25(5)20(18)28/h6-10H,11,23H2,1-5H3
InChIKeyLPJZKHSHIVQHDC-UHFFFAOYSA-N
XLogP1.42
TPSA118.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate
CID 55466757
[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3635586
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2116726
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16514869
[2-oxo-2-(propylamino)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601105
6-amino-5-[2-(3,5-dimethylphenoxy)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42887461
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-iodobenzoate
CID 2476680
2-(1,3-dioxoisoindol-2-yl)ethyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175518
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175456
[2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175431

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 5001808) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2C)cc1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is LPJZKHSHIVQHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-12-6-8-15(9-7-12)26-13(2)10-16(14(26)3)21(29)31-11-17(27)18-19(23)24(4)22(30)25(5)20(18)28/h6-10H,11,23H2,1-5H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 5001808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).