[4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

C21H27N3O3 — CID 134161159

IUPAC[4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(COc3cc(C4CCC4)ncn3)CC2)c(C)o1
InChIInChI=1S/C21H27N3O3/c1-14-10-18(15(2)27-14)21(25)24-8-6-16(7-9-24)12-26-20-11-19(22-13-23-20)17-4-3-5-17/h10-11,13,16-17H,3-9,12H2,1-2H3
InChIKeyXSWUGQFWPSWCKF-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.89
Rot. Bonds5

About [4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

[4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 134161159) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID134161159
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(COc3cc(C4CCC4)ncn3)CC2)c(C)o1
InChIInChI=1S/C21H27N3O3/c1-14-10-18(15(2)27-14)21(25)24-8-6-16(7-9-24)12-26-20-11-19(22-13-23-20)17-4-3-5-17/h10-11,13,16-17H,3-9,12H2,1-2H3
InChIKeyXSWUGQFWPSWCKF-UHFFFAOYSA-N
XLogP3.89
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 134161159) is [4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CCC(COc3cc(C4CCC4)ncn3)CC2)c(C)o1.
What is the InChIKey of [4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is XSWUGQFWPSWCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-10-18(15(2)27-14)21(25)24-8-6-16(7-9-24)12-26-20-11-19(22-13-23-20)17-4-3-5-17/h10-11,13,16-17H,3-9,12H2,1-2H3.
What are the key properties of [4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
[4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 134161159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).