3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

C22H25FN4O3 — CID 136734955

IUPAC3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1noc(C)c1C(=O)N[C@@H](Cc1cc(=O)[nH]c(C(C)C)n1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O3/c1-5-17-20(13(4)30-27-17)22(29)25-18(14-6-8-15(23)9-7-14)10-16-11-19(28)26-21(24-16)12(2)3/h6-9,11-12,18H,5,10H2,1-4H3,(H,25,29)(H,24,26,28)/t18-/m0/s1
InChIKeyACRFFSBEXAQLKU-SFHVURJKSA-N
MW412.47 g/mol
LogP3.61
Rot. Bonds7

About 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 136734955) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID136734955
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1noc(C)c1C(=O)N[C@@H](Cc1cc(=O)[nH]c(C(C)C)n1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O3/c1-5-17-20(13(4)30-27-17)22(29)25-18(14-6-8-15(23)9-7-14)10-16-11-19(28)26-21(24-16)12(2)3/h6-9,11-12,18H,5,10H2,1-4H3,(H,25,29)(H,24,26,28)/t18-/m0/s1
InChIKeyACRFFSBEXAQLKU-SFHVURJKSA-N
XLogP3.61
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 136734955) is 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide is CCc1noc(C)c1C(=O)N[C@@H](Cc1cc(=O)[nH]c(C(C)C)n1)c1ccc(F)cc1.
What is the InChIKey of 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is ACRFFSBEXAQLKU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-5-17-20(13(4)30-27-17)22(29)25-18(14-6-8-15(23)9-7-14)10-16-11-19(28)26-21(24-16)12(2)3/h6-9,11-12,18H,5,10H2,1-4H3,(H,25,29)(H,24,26,28)/t18-/m0/s1.
What are the key properties of 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 136734955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).