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

C25H27N3O2 — CID 118307528

IUPACethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(C4CC4)n3)c2)c1
InChIInChI=1S/C25H27N3O2/c1-3-30-24(29)10-7-18-5-4-6-20(15-18)21-13-17(2)14-22(16-21)27-25-26-12-11-23(28-25)19-8-9-19/h4-6,11-16,19H,3,7-10H2,1-2H3,(H,26,27,28)
InChIKeyWEANZFXFNRCVOQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.57
Rot. Bonds8

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

ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate (PubChem CID 118307528) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
PubChem CID118307528
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Nameethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(C4CC4)n3)c2)c1
InChIInChI=1S/C25H27N3O2/c1-3-30-24(29)10-7-18-5-4-6-20(15-18)21-13-17(2)14-22(16-21)27-25-26-12-11-23(28-25)19-8-9-19/h4-6,11-16,19H,3,7-10H2,1-2H3,(H,26,27,28)
InChIKeyWEANZFXFNRCVOQ-UHFFFAOYSA-N
XLogP5.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(4-methylpyrimidin-2-yl)-3,3-diphenylpropanamide
CID 839083
4-[[[4-(3-Methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724391
4-[1-Hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid
CID 73058378
3-[3-[3-[(4-Methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
CID 73294965
3-[3-[3-[(4-Cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
CID 73295142
4-[1-Hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid
CID 73295144
3-[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297226
3-[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297227
3-[4-[3-[(4-Cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
CID 73297230
Methyl 3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylate
CID 90041495
3-[3-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 118307508
Ethyl 3-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate
CID 118307517

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate (CID 118307528) is ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate is CCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(C4CC4)n3)c2)c1.
What is the InChIKey of ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The InChIKey is WEANZFXFNRCVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-3-30-24(29)10-7-18-5-4-6-20(15-18)21-13-17(2)14-22(16-21)27-25-26-12-11-23(28-25)19-8-9-19/h4-6,11-16,19H,3,7-10H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate has a molecular weight of 401.51 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate is sourced from PubChem (CID 118307528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).