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

C22H25FN6O3 — CID 136851036

IUPAC3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide
SMILESCCn1cncc1C(=O)N[C@@H](Cc1cc(=O)[nH]c(N2CCOCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN6O3/c1-2-28-14-24-13-19(28)21(31)26-18(15-3-5-16(23)6-4-15)11-17-12-20(30)27-22(25-17)29-7-9-32-10-8-29/h3-6,12-14,18H,2,7-11H2,1H3,(H,26,31)(H,25,27,30)/t18-/m0/s1
InChIKeyXXDWYXIBVBFVNG-SFHVURJKSA-N
MW440.48 g/mol
LogP1.68
Rot. Bonds7

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

3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide (PubChem CID 136851036) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide
PubChem CID136851036
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide
SMILESCCn1cncc1C(=O)N[C@@H](Cc1cc(=O)[nH]c(N2CCOCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN6O3/c1-2-28-14-24-13-19(28)21(31)26-18(15-3-5-16(23)6-4-15)11-17-12-20(30)27-22(25-17)29-7-9-32-10-8-29/h3-6,12-14,18H,2,7-11H2,1H3,(H,26,31)(H,25,27,30)/t18-/m0/s1
InChIKeyXXDWYXIBVBFVNG-SFHVURJKSA-N
XLogP1.68
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylpyrazole-3-carboxamide
CID 136764050
N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1-methylimidazole-4-carboxamide
CID 136764028
2-cyclohexyl-N-[(1R)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
CID 136681378
N-[(1S)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 136891499
6-methoxy-N-[(1R)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]pyridine-3-carboxamide
CID 136850258
2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 136858775
N-[(1R)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-2-piperidin-1-ylacetamide
CID 136682047
4-(ethylaminomethyl)-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 135978215
2-morpholin-4-yl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137162871
N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]pyridine-2-carboxamide
CID 136816281
5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 136763798
4-ethyl-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]thiadiazole-5-carboxamide
CID 136907963

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide?
The IUPAC name of 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide (CID 136851036) is 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide?
The canonical SMILES for 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide is CCn1cncc1C(=O)N[C@@H](Cc1cc(=O)[nH]c(N2CCOCC2)n1)c1ccc(F)cc1.
What is the InChIKey of 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide?
The InChIKey is XXDWYXIBVBFVNG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-2-28-14-24-13-19(28)21(31)26-18(15-3-5-16(23)6-4-15)11-17-12-20(30)27-22(25-17)29-7-9-32-10-8-29/h3-6,12-14,18H,2,7-11H2,1H3,(H,26,31)(H,25,27,30)/t18-/m0/s1.
What are the key properties of 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide?
3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 136851036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).