4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine

C13H17FN6O — CID 128975750

IUPAC4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine
SMILESCCc1ncnc(N2C[C@H](OC)C[C@H]2c2ncn[nH]2)c1F
InChIInChI=1S/C13H17FN6O/c1-3-9-11(14)13(17-6-15-9)20-5-8(21-2)4-10(20)12-16-7-18-19-12/h6-8,10H,3-5H2,1-2H3,(H,16,18,19)/t8-,10+/m1/s1
InChIKeyLMZMESAHPXBBQM-SCZZXKLOSA-N
MW292.32 g/mol
LogP1.26
Rot. Bonds4

About 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine

4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine (PubChem CID 128975750) has the molecular formula C13H17FN6O and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine
PubChem CID128975750
Molecular FormulaC13H17FN6O
Molecular Weight292.32 g/mol
Exact Mass292.14
IUPAC Name4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine
SMILESCCc1ncnc(N2C[C@H](OC)C[C@H]2c2ncn[nH]2)c1F
InChIInChI=1S/C13H17FN6O/c1-3-9-11(14)13(17-6-15-9)20-5-8(21-2)4-10(20)12-16-7-18-19-12/h6-8,10H,3-5H2,1-2H3,(H,16,18,19)/t8-,10+/m1/s1
InChIKeyLMZMESAHPXBBQM-SCZZXKLOSA-N
XLogP1.26
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine (CID 128975750) is 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine is CCc1ncnc(N2C[C@H](OC)C[C@H]2c2ncn[nH]2)c1F.
What is the InChIKey of 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine?
The InChIKey is LMZMESAHPXBBQM-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H17FN6O/c1-3-9-11(14)13(17-6-15-9)20-5-8(21-2)4-10(20)12-16-7-18-19-12/h6-8,10H,3-5H2,1-2H3,(H,16,18,19)/t8-,10+/m1/s1.
What are the key properties of 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine?
4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine has a molecular weight of 292.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 128975750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).