[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate

C22H23N3O3 — CID 174930706

IUPAC[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate
SMILESCOc1ccccc1-c1cc(Nc2ccc(OC(=O)C(C)(C)C)cc2)ncn1
InChIInChI=1S/C22H23N3O3/c1-22(2,3)21(26)28-16-11-9-15(10-12-16)25-20-13-18(23-14-24-20)17-7-5-6-8-19(17)27-4/h5-14H,1-4H3,(H,23,24,25)
InChIKeyKRKSLFXTIVOIQZ-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.85
Rot. Bonds5

About [4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate

[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate (PubChem CID 174930706) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate
PubChem CID174930706
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate
SMILESCOc1ccccc1-c1cc(Nc2ccc(OC(=O)C(C)(C)C)cc2)ncn1
InChIInChI=1S/C22H23N3O3/c1-22(2,3)21(26)28-16-11-9-15(10-12-16)25-20-13-18(23-14-24-20)17-7-5-6-8-19(17)27-4/h5-14H,1-4H3,(H,23,24,25)
InChIKeyKRKSLFXTIVOIQZ-UHFFFAOYSA-N
XLogP4.85
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate (CID 174930706) is [4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate is COc1ccccc1-c1cc(Nc2ccc(OC(=O)C(C)(C)C)cc2)ncn1.
What is the InChIKey of [4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate?
The InChIKey is KRKSLFXTIVOIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-22(2,3)21(26)28-16-11-9-15(10-12-16)25-20-13-18(23-14-24-20)17-7-5-6-8-19(17)27-4/h5-14H,1-4H3,(H,23,24,25).
What are the key properties of [4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate?
[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate has a molecular weight of 377.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174930706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).