4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one

C21H24FN3O2 — CID 129167496

IUPAC4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
SMILESCc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2(F)CCC(=O)CC2)nc1
InChIInChI=1S/C21H24FN3O2/c1-13-3-4-19(24-10-13)17-9-15(17)12-27-20-18(11-23-14(2)25-20)21(22)7-5-16(26)6-8-21/h3-4,10-11,15,17H,5-9,12H2,1-2H3/t15-,17+/m1/s1
InChIKeyYIXGXKBGFNEPII-WBVHZDCISA-N
MW369.44 g/mol
LogP3.98
Rot. Bonds5

About 4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one

4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one (PubChem CID 129167496) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
PubChem CID129167496
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
SMILESCc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2(F)CCC(=O)CC2)nc1
InChIInChI=1S/C21H24FN3O2/c1-13-3-4-19(24-10-13)17-9-15(17)12-27-20-18(11-23-14(2)25-20)21(22)7-5-16(26)6-8-21/h3-4,10-11,15,17H,5-9,12H2,1-2H3/t15-,17+/m1/s1
InChIKeyYIXGXKBGFNEPII-WBVHZDCISA-N
XLogP3.98
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one (CID 129167496) is 4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one is Cc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2(F)CCC(=O)CC2)nc1.
What is the InChIKey of 4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is YIXGXKBGFNEPII-WBVHZDCISA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-13-3-4-19(24-10-13)17-9-15(17)12-27-20-18(11-23-14(2)25-20)21(22)7-5-16(26)6-8-21/h3-4,10-11,15,17H,5-9,12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 369.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 129167496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).