5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile

C17H13ClN4O2 — CID 124617988

IUPAC5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@@]1(c2cccnc2)NC(=O)N(Cc2ccc(Cl)cc2C#N)C1=O
InChIInChI=1S/C17H13ClN4O2/c1-17(13-3-2-6-20-9-13)15(23)22(16(24)21-17)10-11-4-5-14(18)7-12(11)8-19/h2-7,9H,10H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyLLOGSSGKRIXOGO-KRWDZBQOSA-N
MW340.77 g/mol
LogP2.57
Rot. Bonds3

About 5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile

5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 124617988) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile
PubChem CID124617988
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@@]1(c2cccnc2)NC(=O)N(Cc2ccc(Cl)cc2C#N)C1=O
InChIInChI=1S/C17H13ClN4O2/c1-17(13-3-2-6-20-9-13)15(23)22(16(24)21-17)10-11-4-5-14(18)7-12(11)8-19/h2-7,9H,10H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyLLOGSSGKRIXOGO-KRWDZBQOSA-N
XLogP2.57
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4S)-4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7565535
2-[[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 94799539
(5S)-3-[(2,4-dichlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180278
4-[2-[(4R)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetyl]benzonitrile
CID 129398781
5-(3-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 3596567
4-[1-[(3-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 42964355
4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2089145
5-(3-chlorophenyl)-5-methyl-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
CID 86795432
4-[(4R)-1-[(2-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 8762131
5-methyl-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-5-pyridin-3-ylimidazolidine-2,4-dione
CID 154765582
(5R)-3-[(2-chlorophenyl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2580419
(5S)-5-(4-chlorophenyl)-5-methyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 2577203

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile (CID 124617988) is 5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile is C[C@@]1(c2cccnc2)NC(=O)N(Cc2ccc(Cl)cc2C#N)C1=O.
What is the InChIKey of 5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is LLOGSSGKRIXOGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-17(13-3-2-6-20-9-13)15(23)22(16(24)21-17)10-11-4-5-14(18)7-12(11)8-19/h2-7,9H,10H2,1H3,(H,21,24)/t17-/m0/s1.
What are the key properties of 5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile?
5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 340.77 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(4S)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 124617988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).