ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate

C23H25N3O3 — CID 118307540

IUPACethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)cc1
InChIInChI=1S/C23H25N3O3/c1-4-29-22(27)10-7-17-5-8-18(9-6-17)19-13-16(2)14-20(15-19)25-23-24-12-11-21(26-23)28-3/h5-6,8-9,11-15H,4,7,10H2,1-3H3,(H,24,25,26)
InChIKeyDLQHCNNSLFOXFE-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.70
Rot. Bonds8

About ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate

ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate (PubChem CID 118307540) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
PubChem CID118307540
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)cc1
InChIInChI=1S/C23H25N3O3/c1-4-29-22(27)10-7-17-5-8-18(9-6-17)19-13-16(2)14-20(15-19)25-23-24-12-11-21(26-23)28-3/h5-6,8-9,11-15H,4,7,10H2,1-3H3,(H,24,25,26)
InChIKeyDLQHCNNSLFOXFE-UHFFFAOYSA-N
XLogP4.70
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate (CID 118307540) is ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate is CCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)cc1.
What is the InChIKey of ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The InChIKey is DLQHCNNSLFOXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-4-29-22(27)10-7-17-5-8-18(9-6-17)19-13-16(2)14-20(15-19)25-23-24-12-11-21(26-23)28-3/h5-6,8-9,11-15H,4,7,10H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate has a molecular weight of 391.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate is sourced from PubChem (CID 118307540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).