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

C20H22FN3O3 — CID 71778433

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C20H22FN3O3/c21-17-9-5-4-8-15(17)13-24-19(26)16(12-23-20(24)27)18(25)22-11-10-14-6-2-1-3-7-14/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,22,25)(H,23,27)
InChIKeyFZJDUQQESXSVFK-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.34
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 71778433) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID71778433
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C20H22FN3O3/c21-17-9-5-4-8-15(17)13-24-19(26)16(12-23-20(24)27)18(25)22-11-10-14-6-2-1-3-7-14/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,22,25)(H,23,27)
InChIKeyFZJDUQQESXSVFK-UHFFFAOYSA-N
XLogP2.34
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 71778433) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(NCCC1=CCCCC1)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is FZJDUQQESXSVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-17-9-5-4-8-15(17)13-24-19(26)16(12-23-20(24)27)18(25)22-11-10-14-6-2-1-3-7-14/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,22,25)(H,23,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 71778433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).