[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate

C22H21N3O5 — CID 108766993

IUPAC[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(Oc3nc(C)cc(C)n3)c2)cc1
InChIInChI=1S/C22H21N3O5/c1-4-28-22(27)30-18-10-8-16(9-11-18)20(26)25-17-6-5-7-19(13-17)29-21-23-14(2)12-15(3)24-21/h5-13H,4H2,1-3H3,(H,25,26)
InChIKeyVICCVENLCPVAIK-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.67
Rot. Bonds6

About [4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108766993) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108766993
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(Oc3nc(C)cc(C)n3)c2)cc1
InChIInChI=1S/C22H21N3O5/c1-4-28-22(27)30-18-10-8-16(9-11-18)20(26)25-17-6-5-7-19(13-17)29-21-23-14(2)12-15(3)24-21/h5-13H,4H2,1-3H3,(H,25,26)
InChIKeyVICCVENLCPVAIK-UHFFFAOYSA-N
XLogP4.67
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930737
ethyl [4-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930854
ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108930824
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930848
N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108767009
ethyl [4-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930567
ethyl [4-[[3-[(2-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930744
ethyl [4-[[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930867
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551
[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930855

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate (CID 108766993) is [4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(Oc3nc(C)cc(C)n3)c2)cc1.
What is the InChIKey of [4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is VICCVENLCPVAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-4-28-22(27)30-18-10-8-16(9-11-18)20(26)25-17-6-5-7-19(13-17)29-21-23-14(2)12-15(3)24-21/h5-13H,4H2,1-3H3,(H,25,26).
What are the key properties of [4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 407.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108766993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).