4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine

C16H21FN6O — CID 128975725

IUPAC4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine
SMILESCCc1ncnc(N2C[C@H](OC)C[C@H]2c2nc(C3CC3)n[nH]2)c1F
InChIInChI=1S/C16H21FN6O/c1-3-11-13(17)16(19-8-18-11)23-7-10(24-2)6-12(23)15-20-14(21-22-15)9-4-5-9/h8-10,12H,3-7H2,1-2H3,(H,20,21,22)/t10-,12+/m1/s1
InChIKeyVFOHMTSADRTTME-PWSUYJOCSA-N
MW332.38 g/mol
LogP2.14
Rot. Bonds5

About 4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine

4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine (PubChem CID 128975725) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine.

Molecular Properties

Compound Name4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine
PubChem CID128975725
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine
SMILESCCc1ncnc(N2C[C@H](OC)C[C@H]2c2nc(C3CC3)n[nH]2)c1F
InChIInChI=1S/C16H21FN6O/c1-3-11-13(17)16(19-8-18-11)23-7-10(24-2)6-12(23)15-20-14(21-22-15)9-4-5-9/h8-10,12H,3-7H2,1-2H3,(H,20,21,22)/t10-,12+/m1/s1
InChIKeyVFOHMTSADRTTME-PWSUYJOCSA-N
XLogP2.14
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine?
The IUPAC name of 4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine (CID 128975725) is 4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine.
What is the SMILES notation for 4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine?
The canonical SMILES for 4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine is CCc1ncnc(N2C[C@H](OC)C[C@H]2c2nc(C3CC3)n[nH]2)c1F.
What is the InChIKey of 4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine?
The InChIKey is VFOHMTSADRTTME-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-3-11-13(17)16(19-8-18-11)23-7-10(24-2)6-12(23)15-20-14(21-22-15)9-4-5-9/h8-10,12H,3-7H2,1-2H3,(H,20,21,22)/t10-,12+/m1/s1.
What are the key properties of 4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine?
4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine has a molecular weight of 332.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-6-ethyl-5-fluoropyrimidine is sourced from PubChem (CID 128975725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).