4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

C22H27N3O2 — CID 118468035

IUPAC4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCCc1ccc([C@@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(=O)CC2)nc1
InChIInChI=1S/C22H27N3O2/c1-3-15-4-9-21(24-11-15)19-10-17(19)13-27-22-20(12-23-14(2)25-22)16-5-7-18(26)8-6-16/h4,9,11-12,16-17,19H,3,5-8,10,13H2,1-2H3/t17-,19-/m1/s1
InChIKeyUIZQAVHQGWDFPJ-IEBWSBKVSA-N
MW365.48 g/mol
LogP4.15
Rot. Bonds6

About 4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (PubChem CID 118468035) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
PubChem CID118468035
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCCc1ccc([C@@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(=O)CC2)nc1
InChIInChI=1S/C22H27N3O2/c1-3-15-4-9-21(24-11-15)19-10-17(19)13-27-22-20(12-23-14(2)25-22)16-5-7-18(26)8-6-16/h4,9,11-12,16-17,19H,3,5-8,10,13H2,1-2H3/t17-,19-/m1/s1
InChIKeyUIZQAVHQGWDFPJ-IEBWSBKVSA-N
XLogP4.15
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (CID 118468035) is 4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is CCc1ccc([C@@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(=O)CC2)nc1.
What is the InChIKey of 4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is UIZQAVHQGWDFPJ-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-15-4-9-21(24-11-15)19-10-17(19)13-27-22-20(12-23-14(2)25-22)16-5-7-18(26)8-6-16/h4,9,11-12,16-17,19H,3,5-8,10,13H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 365.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S,2R)-2-(5-ethyl-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 118468035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).