[3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate

C26H27N3O5 — CID 176626442

IUPAC[3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate
SMILESCC(=O)c1ncc(Oc2ccc(C(C)(C)c3ccc(OC4CC(OC(N)=O)C4)cc3)cc2)cn1
InChIInChI=1S/C26H27N3O5/c1-16(30)24-28-14-23(15-29-24)33-20-10-6-18(7-11-20)26(2,3)17-4-8-19(9-5-17)32-21-12-22(13-21)34-25(27)31/h4-11,14-15,21-22H,12-13H2,1-3H3,(H2,27,31)
InChIKeyRVLCIYBSMBOOTP-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.80
Rot. Bonds8

About [3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate

[3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate (PubChem CID 176626442) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is [3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate.

Molecular Properties

Compound Name[3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate
PubChem CID176626442
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name[3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate
SMILESCC(=O)c1ncc(Oc2ccc(C(C)(C)c3ccc(OC4CC(OC(N)=O)C4)cc3)cc2)cn1
InChIInChI=1S/C26H27N3O5/c1-16(30)24-28-14-23(15-29-24)33-20-10-6-18(7-11-20)26(2,3)17-4-8-19(9-5-17)32-21-12-22(13-21)34-25(27)31/h4-11,14-15,21-22H,12-13H2,1-3H3,(H2,27,31)
InChIKeyRVLCIYBSMBOOTP-UHFFFAOYSA-N
XLogP4.80
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate
CID 174238937
3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
CID 176625756
[3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174238808
[3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate
CID 167437239
3-[4-[2-[4-[[6-(triazol-2-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
CID 167437281
[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174238883
[3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174238957
[3-[4-[2-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174239001
3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
CID 167437197
1-cyclopropyloxy-4-[2-(4-cyclopropyloxyphenyl)propan-2-yl]benzene
CID 175031556
1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone
CID 176625530
tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
CID 167437109

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate?
The IUPAC name of [3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate (CID 176626442) is [3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate.
What is the SMILES notation for [3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate?
The canonical SMILES for [3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate is CC(=O)c1ncc(Oc2ccc(C(C)(C)c3ccc(OC4CC(OC(N)=O)C4)cc3)cc2)cn1.
What is the InChIKey of [3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate?
The InChIKey is RVLCIYBSMBOOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-16(30)24-28-14-23(15-29-24)33-20-10-6-18(7-11-20)26(2,3)17-4-8-19(9-5-17)32-21-12-22(13-21)34-25(27)31/h4-11,14-15,21-22H,12-13H2,1-3H3,(H2,27,31).
What are the key properties of [3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate?
[3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate has a molecular weight of 461.52 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate is sourced from PubChem (CID 176626442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).