4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol

C21H25N3O3 — CID 71086089

IUPAC4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2=CCC(O)CC2)nc1
InChIInChI=1S/C21H25N3O3/c1-13-22-11-19(14-3-5-16(25)6-4-14)21(24-13)27-12-15-9-18(15)20-8-7-17(26-2)10-23-20/h3,7-8,10-11,15-16,18,25H,4-6,9,12H2,1-2H3/t15-,16?,18+/m1/s1
InChIKeyXZMMWKAYVRDZIF-AGPBCMBSSA-N
MW367.45 g/mol
LogP3.30
Rot. Bonds6

About 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol

4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol (PubChem CID 71086089) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol
PubChem CID71086089
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2=CCC(O)CC2)nc1
InChIInChI=1S/C21H25N3O3/c1-13-22-11-19(14-3-5-16(25)6-4-14)21(24-13)27-12-15-9-18(15)20-8-7-17(26-2)10-23-20/h3,7-8,10-11,15-16,18,25H,4-6,9,12H2,1-2H3/t15-,16?,18+/m1/s1
InChIKeyXZMMWKAYVRDZIF-AGPBCMBSSA-N
XLogP3.30
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol?
The IUPAC name of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol (CID 71086089) is 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol.
What is the SMILES notation for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol?
The canonical SMILES for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2=CCC(O)CC2)nc1.
What is the InChIKey of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol?
The InChIKey is XZMMWKAYVRDZIF-AGPBCMBSSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-22-11-19(14-3-5-16(25)6-4-14)21(24-13)27-12-15-9-18(15)20-8-7-17(26-2)10-23-20/h3,7-8,10-11,15-16,18,25H,4-6,9,12H2,1-2H3/t15-,16?,18+/m1/s1.
What are the key properties of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol?
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol has a molecular weight of 367.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol is sourced from PubChem (CID 71086089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).