4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile

C21H17N5O3 — CID 46674940

IUPAC4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESCc1cccc2nc(CN3C(=O)NC(C)(c4ccc(C#N)cc4)C3=O)cc(=O)n12
InChIInChI=1S/C21H17N5O3/c1-13-4-3-5-17-23-16(10-18(27)26(13)17)12-25-19(28)21(2,24-20(25)29)15-8-6-14(11-22)7-9-15/h3-10H,12H2,1-2H3,(H,24,29)
InChIKeyIXJKBDXONOXECW-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.84
Rot. Bonds3

About 4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile

4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile (PubChem CID 46674940) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
PubChem CID46674940
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESCc1cccc2nc(CN3C(=O)NC(C)(c4ccc(C#N)cc4)C3=O)cc(=O)n12
InChIInChI=1S/C21H17N5O3/c1-13-4-3-5-17-23-16(10-18(27)26(13)17)12-25-19(28)21(2,24-20(25)29)15-8-6-14(11-22)7-9-15/h3-10H,12H2,1-2H3,(H,24,29)
InChIKeyIXJKBDXONOXECW-UHFFFAOYSA-N
XLogP1.84
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4R)-4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 40918365
4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 5010389
4-[1-[(3-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 42964355
4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 41105372
4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2089145
4-[(4R)-1-[(2-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 8762131
4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
CID 40972073
5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]imidazolidine-2,4-dione
CID 112827970
4-[[(4R)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 6591353
4-[[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2117374
4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 78789441
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The IUPAC name of 4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile (CID 46674940) is 4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The canonical SMILES for 4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile is Cc1cccc2nc(CN3C(=O)NC(C)(c4ccc(C#N)cc4)C3=O)cc(=O)n12.
What is the InChIKey of 4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The InChIKey is IXJKBDXONOXECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-13-4-3-5-17-23-16(10-18(27)26(13)17)12-25-19(28)21(2,24-20(25)29)15-8-6-14(11-22)7-9-15/h3-10H,12H2,1-2H3,(H,24,29).
What are the key properties of 4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile?
4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile has a molecular weight of 387.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 46674940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).