5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine

C18H18F2N6O2 — CID 90182239

IUPAC5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cnnn2C(F)F)nc1
InChIInChI=1S/C18H18F2N6O2/c1-10-21-7-14(16-8-23-25-26(16)18(19)20)17(24-10)28-9-11-5-13(11)15-4-3-12(27-2)6-22-15/h3-4,6-8,11,13,18H,5,9H2,1-2H3/t11-,13+/m1/s1
InChIKeyDWRLJYROGADCKR-YPMHNXCESA-N
MW388.38 g/mol
LogP3.02
Rot. Bonds7

About 5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine

5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (PubChem CID 90182239) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
PubChem CID90182239
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cnnn2C(F)F)nc1
InChIInChI=1S/C18H18F2N6O2/c1-10-21-7-14(16-8-23-25-26(16)18(19)20)17(24-10)28-9-11-5-13(11)15-4-3-12(27-2)6-22-15/h3-4,6-8,11,13,18H,5,9H2,1-2H3/t11-,13+/m1/s1
InChIKeyDWRLJYROGADCKR-YPMHNXCESA-N
XLogP3.02
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The IUPAC name of 5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (CID 90182239) is 5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.
What is the SMILES notation for 5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The canonical SMILES for 5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cnnn2C(F)F)nc1.
What is the InChIKey of 5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The InChIKey is DWRLJYROGADCKR-YPMHNXCESA-N. The full InChI is InChI=1S/C18H18F2N6O2/c1-10-21-7-14(16-8-23-25-26(16)18(19)20)17(24-10)28-9-11-5-13(11)15-4-3-12(27-2)6-22-15/h3-4,6-8,11,13,18H,5,9H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of 5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine has a molecular weight of 388.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)triazol-4-yl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is sourced from PubChem (CID 90182239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).