3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

C18H22FN5O3 — CID 124760106

IUPAC3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)Cn3cnc(C)c(C)c3=O)C2)c1F
InChIInChI=1S/C18H22FN5O3/c1-4-14-16(19)17(21-9-20-14)27-13-5-6-23(7-13)15(25)8-24-10-22-12(3)11(2)18(24)26/h9-10,13H,4-8H2,1-3H3/t13-/m0/s1
InChIKeyJHQHBFNCUJDAQL-ZDUSSCGKSA-N
MW375.40 g/mol
LogP1.03
Rot. Bonds5

About 3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 124760106) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
PubChem CID124760106
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)Cn3cnc(C)c(C)c3=O)C2)c1F
InChIInChI=1S/C18H22FN5O3/c1-4-14-16(19)17(21-9-20-14)27-13-5-6-23(7-13)15(25)8-24-10-22-12(3)11(2)18(24)26/h9-10,13H,4-8H2,1-3H3/t13-/m0/s1
InChIKeyJHQHBFNCUJDAQL-ZDUSSCGKSA-N
XLogP1.03
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (CID 124760106) is 3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is CCc1ncnc(O[C@H]2CCN(C(=O)Cn3cnc(C)c(C)c3=O)C2)c1F.
What is the InChIKey of 3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is JHQHBFNCUJDAQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-4-14-16(19)17(21-9-20-14)27-13-5-6-23(7-13)15(25)8-24-10-22-12(3)11(2)18(24)26/h9-10,13H,4-8H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 375.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 124760106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).