3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide

C22H25FN6O2 — CID 136858754

IUPAC3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide
SMILESCCn1cncc1C(=O)NC(Cc1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN6O2/c1-2-28-14-24-13-19(28)21(31)26-18(15-5-7-16(23)8-6-15)11-17-12-20(30)27-22(25-17)29-9-3-4-10-29/h5-8,12-14,18H,2-4,9-11H2,1H3,(H,26,31)(H,25,27,30)
InChIKeyTYOONRSZMYWQOU-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.44
Rot. Bonds7

About 3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide

3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide (PubChem CID 136858754) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide
PubChem CID136858754
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide
SMILESCCn1cncc1C(=O)NC(Cc1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN6O2/c1-2-28-14-24-13-19(28)21(31)26-18(15-5-7-16(23)8-6-15)11-17-12-20(30)27-22(25-17)29-9-3-4-10-29/h5-8,12-14,18H,2-4,9-11H2,1H3,(H,26,31)(H,25,27,30)
InChIKeyTYOONRSZMYWQOU-UHFFFAOYSA-N
XLogP2.44
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide?
The IUPAC name of 3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide (CID 136858754) is 3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide?
The canonical SMILES for 3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide is CCn1cncc1C(=O)NC(Cc1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(F)cc1.
What is the InChIKey of 3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide?
The InChIKey is TYOONRSZMYWQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-2-28-14-24-13-19(28)21(31)26-18(15-5-7-16(23)8-6-15)11-17-12-20(30)27-22(25-17)29-9-3-4-10-29/h5-8,12-14,18H,2-4,9-11H2,1H3,(H,26,31)(H,25,27,30).
What are the key properties of 3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide?
3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 136858754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).