3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid

C24H20N4O5 — CID 126245685

IUPAC3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c1C
InChIInChI=1S/C24H20N4O5/c1-13-10-16(15(3)27(13)20-8-4-7-18(14(20)2)23(31)32)11-19-21(29)26-24(33)28(22(19)30)17-6-5-9-25-12-17/h4-12H,1-3H3,(H,31,32)(H,26,29,33)/b19-11+
InChIKeyNUNGWMGZBKXUFV-YBFXNURJSA-N
MW444.45 g/mol
LogP3.16
Rot. Bonds4

About 3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid

3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid (PubChem CID 126245685) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid
PubChem CID126245685
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c1C
InChIInChI=1S/C24H20N4O5/c1-13-10-16(15(3)27(13)20-8-4-7-18(14(20)2)23(31)32)11-19-21(29)26-24(33)28(22(19)30)17-6-5-9-25-12-17/h4-12H,1-3H3,(H,31,32)(H,26,29,33)/b19-11+
InChIKeyNUNGWMGZBKXUFV-YBFXNURJSA-N
XLogP3.16
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[2,5-dimethyl-3-[[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoic acid
CID 1018595
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126239318
1-(3-bromophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2889621
(5E)-1-(3,4-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6364455
3-[3-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 126143318
(5E)-1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345474
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126236767
3-[3-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 3568759
3-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 1209289
3-[3-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 126153577
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1076774
(5E)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126246231

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid (CID 126245685) is 3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c1C.
What is the InChIKey of 3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid?
The InChIKey is NUNGWMGZBKXUFV-YBFXNURJSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-13-10-16(15(3)27(13)20-8-4-7-18(14(20)2)23(31)32)11-19-21(29)26-24(33)28(22(19)30)17-6-5-9-25-12-17/h4-12H,1-3H3,(H,31,32)(H,26,29,33)/b19-11+.
What are the key properties of 3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid?
3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid has a molecular weight of 444.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 126245685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).