4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine

C14H19FN6O — CID 128978222

IUPAC4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine
SMILESCCc1ncnc(N2C[C@H](OC)C[C@H]2c2nncn2C)c1F
InChIInChI=1S/C14H19FN6O/c1-4-10-12(15)14(17-7-16-10)21-6-9(22-3)5-11(21)13-19-18-8-20(13)2/h7-9,11H,4-6H2,1-3H3/t9-,11+/m1/s1
InChIKeyVXTXFFQGWXMBPP-KOLCDFICSA-N
MW306.35 g/mol
LogP1.27
Rot. Bonds4

About 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine

4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine (PubChem CID 128978222) has the molecular formula C14H19FN6O and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine
PubChem CID128978222
Molecular FormulaC14H19FN6O
Molecular Weight306.35 g/mol
Exact Mass306.16
IUPAC Name4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine
SMILESCCc1ncnc(N2C[C@H](OC)C[C@H]2c2nncn2C)c1F
InChIInChI=1S/C14H19FN6O/c1-4-10-12(15)14(17-7-16-10)21-6-9(22-3)5-11(21)13-19-18-8-20(13)2/h7-9,11H,4-6H2,1-3H3/t9-,11+/m1/s1
InChIKeyVXTXFFQGWXMBPP-KOLCDFICSA-N
XLogP1.27
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine (CID 128978222) is 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine is CCc1ncnc(N2C[C@H](OC)C[C@H]2c2nncn2C)c1F.
What is the InChIKey of 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine?
The InChIKey is VXTXFFQGWXMBPP-KOLCDFICSA-N. The full InChI is InChI=1S/C14H19FN6O/c1-4-10-12(15)14(17-7-16-10)21-6-9(22-3)5-11(21)13-19-18-8-20(13)2/h7-9,11H,4-6H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine?
4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine has a molecular weight of 306.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 128978222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).