N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide

C20H28N4O3 — CID 46385158

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1c(CC(=O)NCCC2=CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1C
InChIInChI=1S/C20H28N4O3/c1-13-15(12-16(25)21-11-10-14-8-6-5-7-9-14)17-18(22(13)2)23(3)20(27)24(4)19(17)26/h8H,5-7,9-12H2,1-4H3,(H,21,25)
InChIKeyPFJQVKOZBLTWRS-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.43
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 46385158) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID46385158
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1c(CC(=O)NCCC2=CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1C
InChIInChI=1S/C20H28N4O3/c1-13-15(12-16(25)21-11-10-14-8-6-5-7-9-14)17-18(22(13)2)23(3)20(27)24(4)19(17)26/h8H,5-7,9-12H2,1-4H3,(H,21,25)
InChIKeyPFJQVKOZBLTWRS-UHFFFAOYSA-N
XLogP1.43
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(6-methyl-pyridin-2-yl)-propionamide
CID 654298
2-[[(6-Methyl-2-pyridinyl)amino]methyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 2133502
N-(2-cyclohex-1-en-1-ylethyl)-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3242584
N-[2-(1-Cyclohexen-1-YL)ethyl]-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-A]pyrrolo[2,3-D]pyrimidine-2-carboxamide
CID 4621906
2-N-tert-butyl-6-methyl-7-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 54761633
US20230295171, Example 30
CID 165163087
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 56836782
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 66723409
1H-Pyrrolo(2,3-d)pyrimidine-2,4(3H,7H)-dione, 1,3,5,6-tetramethyl-
CID 215964
1H-Pyrrolo(2,3-d)pyrimidine-2,4(3H,7H)-dione, 6-phenyl-1,3,5-trimethyl-
CID 215965
1H-Pyrrolo(2,3-d)pyrimidine-2,4(3H,7H)-dione, 1-phenyl-3,5,6-trimethyl-
CID 218467
1H-Pyrrolo(2,3-d)pyrimidine-2,4(3H,7H)-dione, 5-butyl-1-phenyl-3,6,7-trimethyl-
CID 218468

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide (CID 46385158) is N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide is Cc1c(CC(=O)NCCC2=CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is PFJQVKOZBLTWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13-15(12-16(25)21-11-10-14-8-6-5-7-9-14)17-18(22(13)2)23(3)20(27)24(4)19(17)26/h8H,5-7,9-12H2,1-4H3,(H,21,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 372.47 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3,6,7-tetramethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46385158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).