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

C23H25N3O3 — CID 118307584

IUPACethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)c1
InChIInChI=1S/C23H25N3O3/c1-4-29-22(27)9-8-17-6-5-7-18(14-17)19-12-16(2)13-20(15-19)25-23-24-11-10-21(26-23)28-3/h5-7,10-15H,4,8-9H2,1-3H3,(H,24,25,26)
InChIKeyVPQVFPYCXDMRBP-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.70
Rot. Bonds8

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

ethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate (PubChem CID 118307584) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
PubChem CID118307584
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)c1
InChIInChI=1S/C23H25N3O3/c1-4-29-22(27)9-8-17-6-5-7-18(14-17)19-12-16(2)13-20(15-19)25-23-24-11-10-21(26-23)28-3/h5-7,10-15H,4,8-9H2,1-3H3,(H,24,25,26)
InChIKeyVPQVFPYCXDMRBP-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-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate with MolForge

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Related Compounds

7-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]heptanoic acid
CID 134139689
8-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]octanoic acid
CID 134146726
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
3-[3-[(4-Methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid
CID 73295143
3-[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297227
Methyl 3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylate
CID 90041495
N-(5-methylbiphenyl-3-yl)-4-(piperidin-4-yloxy)pyrimidin-2-amine
CID 90042042
Ethyl 3-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate
CID 118307517
Ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
CID 118307527
Ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
CID 118307528
Ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
CID 118307540

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate (CID 118307584) is ethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate is CCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)c1.
What is the InChIKey of ethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The InChIKey is VPQVFPYCXDMRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-4-29-22(27)9-8-17-6-5-7-18(14-17)19-12-16(2)13-20(15-19)25-23-24-11-10-21(26-23)28-3/h5-7,10-15H,4,8-9H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
ethyl 3-[3-[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-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate is sourced from PubChem (CID 118307584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).