N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C22H23FN4O3 — CID 18568353

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCCC2=CCCCC2)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C22H23FN4O3/c1-26-13-17(20(28)24-12-11-14-5-3-2-4-6-14)18-19(26)21(29)27(22(30)25-18)16-9-7-15(23)8-10-16/h5,7-10,13H,2-4,6,11-12H2,1H3,(H,24,28)(H,25,30)
InChIKeyWSSBJPRDLHNCGZ-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.78
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 18568353) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID18568353
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCCC2=CCCCC2)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C22H23FN4O3/c1-26-13-17(20(28)24-12-11-14-5-3-2-4-6-14)18-19(26)21(29)27(22(30)25-18)16-9-7-15(23)8-10-16/h5,7-10,13H,2-4,6,11-12H2,1H3,(H,24,28)(H,25,30)
InChIKeyWSSBJPRDLHNCGZ-UHFFFAOYSA-N
XLogP2.78
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 18568353) is N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cn1cc(C(=O)NCCC2=CCCCC2)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is WSSBJPRDLHNCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-26-13-17(20(28)24-12-11-14-5-3-2-4-6-14)18-19(26)21(29)27(22(30)25-18)16-9-7-15(23)8-10-16/h5,7-10,13H,2-4,6,11-12H2,1H3,(H,24,28)(H,25,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 18568353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).