3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

C21H25N3O3 — CID 118468040

IUPAC3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCCC(=O)C2)nc1
InChIInChI=1S/C21H25N3O3/c1-13-22-11-19(14-4-3-5-16(25)8-14)21(24-13)27-12-15-9-18(15)20-7-6-17(26-2)10-23-20/h6-7,10-11,14-15,18H,3-5,8-9,12H2,1-2H3/t14?,15-,18+/m1/s1
InChIKeyKWDLWLWODKBBIC-MLMRRJNNSA-N
MW367.45 g/mol
LogP3.60
Rot. Bonds6

About 3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (PubChem CID 118468040) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
PubChem CID118468040
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCCC(=O)C2)nc1
InChIInChI=1S/C21H25N3O3/c1-13-22-11-19(14-4-3-5-16(25)8-14)21(24-13)27-12-15-9-18(15)20-7-6-17(26-2)10-23-20/h6-7,10-11,14-15,18H,3-5,8-9,12H2,1-2H3/t14?,15-,18+/m1/s1
InChIKeyKWDLWLWODKBBIC-MLMRRJNNSA-N
XLogP3.60
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (CID 118468040) is 3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCCC(=O)C2)nc1.
What is the InChIKey of 3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is KWDLWLWODKBBIC-MLMRRJNNSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-22-11-19(14-4-3-5-16(25)8-14)21(24-13)27-12-15-9-18(15)20-7-6-17(26-2)10-23-20/h6-7,10-11,14-15,18H,3-5,8-9,12H2,1-2H3/t14?,15-,18+/m1/s1.
What are the key properties of 3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 367.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 118468040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).