[3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

C25H24N4O4 — CID 174238856

IUPAC[3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
SMILESCC(C)(c1ccc(Oc2nccc(C#N)n2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1
InChIInChI=1S/C25H24N4O4/c1-25(2,16-3-7-20(8-4-16)32-22-13-19(14-22)29-24(30)31)17-5-9-21(10-6-17)33-23-27-12-11-18(15-26)28-23/h3-12,19,22,29H,13-14H2,1-2H3,(H,30,31)
InChIKeyMDICWLFULHIEDY-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.64
Rot. Bonds7

About [3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

[3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (PubChem CID 174238856) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is [3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
PubChem CID174238856
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name[3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
SMILESCC(C)(c1ccc(Oc2nccc(C#N)n2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1
InChIInChI=1S/C25H24N4O4/c1-25(2,16-3-7-20(8-4-16)32-22-13-19(14-22)29-24(30)31)17-5-9-21(10-6-17)33-23-27-12-11-18(15-26)28-23/h3-12,19,22,29H,13-14H2,1-2H3,(H,30,31)
InChIKeyMDICWLFULHIEDY-UHFFFAOYSA-N
XLogP4.64
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174239020
[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174238883
tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
CID 167437354
[3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174238808
[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-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174238957
[3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174238759
[3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174238819
[3-[4-[2-[4-[[6-(hydrazinecarbonyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174238783
tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
CID 167437109
[3-[4-[2-[4-(2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174238976
6-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]propan-2-yl]phenoxy]pyridine-2-carboxylic acid
CID 167437067

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?
The IUPAC name of [3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (CID 174238856) is [3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.
What is the SMILES notation for [3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?
The canonical SMILES for [3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is CC(C)(c1ccc(Oc2nccc(C#N)n2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1.
What is the InChIKey of [3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?
The InChIKey is MDICWLFULHIEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-25(2,16-3-7-20(8-4-16)32-22-13-19(14-22)29-24(30)31)17-5-9-21(10-6-17)33-23-27-12-11-18(15-26)28-23/h3-12,19,22,29H,13-14H2,1-2H3,(H,30,31).
What are the key properties of [3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?
[3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid has a molecular weight of 444.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-(4-cyanopyrimidin-2-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is sourced from PubChem (CID 174238856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).