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

C20H28N4O3 — CID 53010876

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
SMILESCCn1c(=O)c2ccn(CC(=O)NCCC3=CCCCC3)c2n(CC)c1=O
InChIInChI=1S/C20H28N4O3/c1-3-23-18-16(19(26)24(4-2)20(23)27)11-13-22(18)14-17(25)21-12-10-15-8-6-5-7-9-15/h8,11,13H,3-7,9-10,12,14H2,1-2H3,(H,21,25)
InChIKeyUZTVVDQRTYEYEE-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.01
Rot. Bonds7

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

N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide (PubChem CID 53010876) 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-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
PubChem CID53010876
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
SMILESCCn1c(=O)c2ccn(CC(=O)NCCC3=CCCCC3)c2n(CC)c1=O
InChIInChI=1S/C20H28N4O3/c1-3-23-18-16(19(26)24(4-2)20(23)27)11-13-22(18)14-17(25)21-12-10-15-8-6-5-7-9-15/h8,11,13H,3-7,9-10,12,14H2,1-2H3,(H,21,25)
InChIKeyUZTVVDQRTYEYEE-UHFFFAOYSA-N
XLogP2.01
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.01
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

N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)acetamide
CID 53164177
2-(7-chloro-4-oxoquinolin-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 100737999
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2138499
2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 53111814
4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22429951
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,5-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429472
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutylamino)acetamide
CID 108993945
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050874
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673045
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 46247393

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide (CID 53010876) is N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide is CCn1c(=O)c2ccn(CC(=O)NCCC3=CCCCC3)c2n(CC)c1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
The InChIKey is UZTVVDQRTYEYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-23-18-16(19(26)24(4-2)20(23)27)11-13-22(18)14-17(25)21-12-10-15-8-6-5-7-9-15/h8,11,13H,3-7,9-10,12,14H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide has a molecular weight of 372.47 g/mol, XLogP of 2.01, 7 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-diethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide is sourced from PubChem (CID 53010876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).