[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate

C20H19N3O2 — CID 9149585

IUPAC[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Nc2cc(-c3ccccc3)nc(C)n2)c1
InChIInChI=1S/C20H19N3O2/c1-3-20(24)25-17-11-7-10-16(12-17)23-19-13-18(21-14(2)22-19)15-8-5-4-6-9-15/h4-13H,3H2,1-2H3,(H,21,22,23)
InChIKeyGZLCGTHSOFGXTK-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.51
Rot. Bonds5

About [3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate

[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate (PubChem CID 9149585) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is [3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate.

Molecular Properties

Compound Name[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate
PubChem CID9149585
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Nc2cc(-c3ccccc3)nc(C)n2)c1
InChIInChI=1S/C20H19N3O2/c1-3-20(24)25-17-11-7-10-16(12-17)23-19-13-18(21-14(2)22-19)15-8-5-4-6-9-15/h4-13H,3H2,1-2H3,(H,21,22,23)
InChIKeyGZLCGTHSOFGXTK-UHFFFAOYSA-N
XLogP4.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate
CID 9148786
1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-pyrimidin-2-ylbenzene-1,3-diamine
CID 108775245
3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108736842
N-(4-methoxyphenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797139
N-(2-acetamidoethyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808500
2-cyano-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108759716
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-naphthalen-1-ylbenzamide
CID 108797255
N-(3-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808442
N-(4-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797118
4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid
CID 108797173
N-[(4-fluorophenyl)methyl]-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808510

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate?
The IUPAC name of [3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate (CID 9149585) is [3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate.
What is the SMILES notation for [3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate?
The canonical SMILES for [3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate is CCC(=O)Oc1cccc(Nc2cc(-c3ccccc3)nc(C)n2)c1.
What is the InChIKey of [3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate?
The InChIKey is GZLCGTHSOFGXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-3-20(24)25-17-11-7-10-16(12-17)23-19-13-18(21-14(2)22-19)15-8-5-4-6-9-15/h4-13H,3H2,1-2H3,(H,21,22,23).
What are the key properties of [3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate?
[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate has a molecular weight of 333.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate is sourced from PubChem (CID 9149585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).