tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate

C27H26N4O4 — CID 70843625

IUPACtert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2cc(Oc3ccc(Oc4ccccc4)cc3)ncn2)c1
InChIInChI=1S/C27H26N4O4/c1-27(2,3)35-26(32)31-20-9-7-8-19(16-20)30-24-17-25(29-18-28-24)34-23-14-12-22(13-15-23)33-21-10-5-4-6-11-21/h4-18H,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyJHGIGZUTYXIGST-UHFFFAOYSA-N
MW470.53 g/mol
LogP7.15
Rot. Bonds7

About tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate

tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate (PubChem CID 70843625) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
PubChem CID70843625
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Nametert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2cc(Oc3ccc(Oc4ccccc4)cc3)ncn2)c1
InChIInChI=1S/C27H26N4O4/c1-27(2,3)35-26(32)31-20-9-7-8-19(16-20)30-24-17-25(29-18-28-24)34-23-14-12-22(13-15-23)33-21-10-5-4-6-11-21/h4-18H,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyJHGIGZUTYXIGST-UHFFFAOYSA-N
XLogP7.15
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-(4-pyrimidin-4-yloxyphenyl)carbamate
CID 133058698
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea;N-[6-[4-(phenylcarbamoylamino)phenoxy]pyrimidin-4-yl]acetamide
CID 158018338
tert-butyl N-[3-[(2-chloro-4-pyridinyl)oxy]phenyl]carbamate
CID 91109215
tert-butyl N-[3-[(5-amino-2-pyridinyl)oxy]phenyl]carbamate
CID 57387079
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidine-2-carboxylate
CID 69411937
6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea
CID 158638793
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea
CID 162127603
tert-butyl N-[3-(2-aminopyrimidin-4-yl)oxyphenyl]carbamate
CID 133062095
tert-butyl N-[3-[6-(4-carbamoyl-1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamate
CID 58917280
N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate (CID 70843625) is tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2cc(Oc3ccc(Oc4ccccc4)cc3)ncn2)c1.
What is the InChIKey of tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate?
The InChIKey is JHGIGZUTYXIGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-27(2,3)35-26(32)31-20-9-7-8-19(16-20)30-24-17-25(29-18-28-24)34-23-14-12-22(13-15-23)33-21-10-5-4-6-11-21/h4-18H,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate?
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate has a molecular weight of 470.53 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 70843625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).