N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide

C20H20N4O4 — CID 1398242

IUPACN-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(C)C3=O)c2C)cc1
InChIInChI=1S/C20H20N4O4/c1-11-9-14(10-17-18(26)22-20(28)23(4)19(17)27)12(2)24(11)16-7-5-15(6-8-16)21-13(3)25/h5-10H,1-4H3,(H,21,25)(H,22,26,28)
InChIKeyQKDIBUHZNYNBQZ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.14
Rot. Bonds3

About N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide

N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide (PubChem CID 1398242) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide
PubChem CID1398242
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(C)C3=O)c2C)cc1
InChIInChI=1S/C20H20N4O4/c1-11-9-14(10-17-18(26)22-20(28)23(4)19(17)27)12(2)24(11)16-7-5-15(6-8-16)21-13(3)25/h5-10H,1-4H3,(H,21,25)(H,22,26,28)
InChIKeyQKDIBUHZNYNBQZ-UHFFFAOYSA-N
XLogP2.14
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 4-[2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate
CID 1342385
N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
CID 126251333
N-[4-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
CID 126238770
(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 1339932
(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 2162023
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152822
(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1002263
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 1341100
4-[2,5-dimethyl-3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 5149947
[4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 5441969
1-(3,4-dimethylphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1383252
2-[[4-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 6535188

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide (CID 1398242) is N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(C)C3=O)c2C)cc1.
What is the InChIKey of N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide?
The InChIKey is QKDIBUHZNYNBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-11-9-14(10-17-18(26)22-20(28)23(4)19(17)27)12(2)24(11)16-7-5-15(6-8-16)21-13(3)25/h5-10H,1-4H3,(H,21,25)(H,22,26,28).
What are the key properties of N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide?
N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide has a molecular weight of 380.40 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 1398242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).