[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone

C16H18FN5O2 — CID 129356144

IUPAC[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3cnc(C)cn3)C2)c1F
InChIInChI=1S/C16H18FN5O2/c1-3-12-14(17)15(21-9-20-12)24-11-4-5-22(8-11)16(23)13-7-18-10(2)6-19-13/h6-7,9,11H,3-5,8H2,1-2H3/t11-/m0/s1
InChIKeyUSICQMJUQADRLX-NSHDSACASA-N
MW331.35 g/mol
LogP1.57
Rot. Bonds4

About [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone

[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 129356144) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID129356144
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3cnc(C)cn3)C2)c1F
InChIInChI=1S/C16H18FN5O2/c1-3-12-14(17)15(21-9-20-12)24-11-4-5-22(8-11)16(23)13-7-18-10(2)6-19-13/h6-7,9,11H,3-5,8H2,1-2H3/t11-/m0/s1
InChIKeyUSICQMJUQADRLX-NSHDSACASA-N
XLogP1.57
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 129356144) is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone is CCc1ncnc(O[C@H]2CCN(C(=O)c3cnc(C)cn3)C2)c1F.
What is the InChIKey of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is USICQMJUQADRLX-NSHDSACASA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-3-12-14(17)15(21-9-20-12)24-11-4-5-22(8-11)16(23)13-7-18-10(2)6-19-13/h6-7,9,11H,3-5,8H2,1-2H3/t11-/m0/s1.
What are the key properties of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 331.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 129356144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).