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

C20H24F2N4O2 — CID 71085889

IUPAC5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2CN2CCC(F)(F)C2)nc1
InChIInChI=1S/C20H24F2N4O2/c1-13-23-8-15(10-26-6-5-20(21,22)12-26)19(25-13)28-11-14-7-17(14)18-4-3-16(27-2)9-24-18/h3-4,8-9,14,17H,5-7,10-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyKBDHBQFXPCRQDT-PBHICJAKSA-N
MW390.43 g/mol
LogP3.21
Rot. Bonds7

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

5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (PubChem CID 71085889) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
PubChem CID71085889
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2CN2CCC(F)(F)C2)nc1
InChIInChI=1S/C20H24F2N4O2/c1-13-23-8-15(10-26-6-5-20(21,22)12-26)19(25-13)28-11-14-7-17(14)18-4-3-16(27-2)9-24-18/h3-4,8-9,14,17H,5-7,10-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyKBDHBQFXPCRQDT-PBHICJAKSA-N
XLogP3.21
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The IUPAC name of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (CID 71085889) is 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.
What is the SMILES notation for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The canonical SMILES for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2CN2CCC(F)(F)C2)nc1.
What is the InChIKey of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The InChIKey is KBDHBQFXPCRQDT-PBHICJAKSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-13-23-8-15(10-26-6-5-20(21,22)12-26)19(25-13)28-11-14-7-17(14)18-4-3-16(27-2)9-24-18/h3-4,8-9,14,17H,5-7,10-12H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine has a molecular weight of 390.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is sourced from PubChem (CID 71085889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).