tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid

C35H31N5O4 — CID 69020380

IUPACtert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)cc1)C(=O)O
InChIInChI=1S/C35H31N5O4/c1-35(2,3)40(34(42)43)20-22-11-13-23(14-12-22)33(41)39-25-17-15-24(16-18-25)38-31-19-29(36-21-37-31)28-9-6-8-27-26-7-4-5-10-30(26)44-32(27)28/h4-19,21H,20H2,1-3H3,(H,39,41)(H,42,43)(H,36,37,38)
InChIKeyNGUVJLOSMMENTA-UHFFFAOYSA-N
MW585.66 g/mol
LogP8.32
Rot. Bonds7

About tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid

tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid (PubChem CID 69020380) has the molecular formula C35H31N5O4 and a molecular weight of 585.66 g/mol. Its IUPAC name is tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid
PubChem CID69020380
Molecular FormulaC35H31N5O4
Molecular Weight585.66 g/mol
Exact Mass585.24
IUPAC Nametert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)cc1)C(=O)O
InChIInChI=1S/C35H31N5O4/c1-35(2,3)40(34(42)43)20-22-11-13-23(14-12-22)33(41)39-25-17-15-24(16-18-25)38-31-19-29(36-21-37-31)28-9-6-8-27-26-7-4-5-10-30(26)44-32(27)28/h4-19,21H,20H2,1-3H3,(H,39,41)(H,42,43)(H,36,37,38)
InChIKeyNGUVJLOSMMENTA-UHFFFAOYSA-N
XLogP8.32
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid
CID 69021304
tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid
CID 69023288
tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid
CID 69021129
4-(2-aminoethyl)-N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 66963237
tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate
CID 69023371
5-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]pyridine-3-carboxamide
CID 66963332
tert-butyl N-[2-[4-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate
CID 69021120
N-[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-4-(dimethylamino)benzamide
CID 66962968
tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid
CID 69021754
[2-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-4-pyridinyl]methylcarbamic acid
CID 66961946
4-(2-aminoethyl)-N-[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]benzamide
CID 156902621
6-dibenzofuran-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-amine
CID 122684731

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid (CID 69020380) is tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid is CC(C)(C)N(Cc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)cc1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid?
The InChIKey is NGUVJLOSMMENTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O4/c1-35(2,3)40(34(42)43)20-22-11-13-23(14-12-22)33(41)39-25-17-15-24(16-18-25)38-31-19-29(36-21-37-31)28-9-6-8-27-26-7-4-5-10-30(26)44-32(27)28/h4-19,21H,20H2,1-3H3,(H,39,41)(H,42,43)(H,36,37,38).
What are the key properties of tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid?
tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid has a molecular weight of 585.66 g/mol, XLogP of 8.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid is sourced from PubChem (CID 69020380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).