2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile

C16H17ClN4O2 — CID 75156844

IUPAC2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile
SMILESN#CCN1C(=O)N(Cc2ccccc2Cl)C(=O)C2CCCNC21
InChIInChI=1S/C16H17ClN4O2/c17-13-6-2-1-4-11(13)10-21-15(22)12-5-3-8-19-14(12)20(9-7-18)16(21)23/h1-2,4,6,12,14,19H,3,5,8-10H2
InChIKeyLOTWTMDBUKMSKV-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.95
Rot. Bonds3

About 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile

2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile (PubChem CID 75156844) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile
PubChem CID75156844
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile
SMILESN#CCN1C(=O)N(Cc2ccccc2Cl)C(=O)C2CCCNC21
InChIInChI=1S/C16H17ClN4O2/c17-13-6-2-1-4-11(13)10-21-15(22)12-5-3-8-19-14(12)20(9-7-18)16(21)23/h1-2,4,6,12,14,19H,3,5,8-10H2
InChIKeyLOTWTMDBUKMSKV-UHFFFAOYSA-N
XLogP1.95
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile
CID 103195728
2-[(2-hydroxyphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114332832
2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 114332817
3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 2726677
6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 163660533
6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195679
4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 73175942
3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 75185699
2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile
CID 75974160
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 74526408
1-[(2-chlorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64882159
2-[[2-(aminomethyl)phenyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980082

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile (CID 75156844) is 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile is N#CCN1C(=O)N(Cc2ccccc2Cl)C(=O)C2CCCNC21.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile?
The InChIKey is LOTWTMDBUKMSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-13-6-2-1-4-11(13)10-21-15(22)12-5-3-8-19-14(12)20(9-7-18)16(21)23/h1-2,4,6,12,14,19H,3,5,8-10H2.
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile?
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile has a molecular weight of 332.79 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 75156844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).