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

C22H24N4O3 — CID 118092663

IUPACethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)ccn1
InChIInChI=1S/C22H24N4O3/c1-4-29-21(27)6-5-18-13-16(7-9-23-18)17-11-15(2)12-19(14-17)25-22-24-10-8-20(26-22)28-3/h7-14H,4-6H2,1-3H3,(H,24,25,26)
InChIKeyATRMUEAUXYNKRP-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.09
Rot. Bonds8

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

ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate (PubChem CID 118092663) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate
PubChem CID118092663
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)ccn1
InChIInChI=1S/C22H24N4O3/c1-4-29-21(27)6-5-18-13-16(7-9-23-18)17-11-15(2)12-19(14-17)25-22-24-10-8-20(26-22)28-3/h7-14H,4-6H2,1-3H3,(H,24,25,26)
InChIKeyATRMUEAUXYNKRP-UHFFFAOYSA-N
XLogP4.09
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid
CID 118092858
ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate
CID 118307612
ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate
CID 118092867
3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 72706872
(2S)-2-hydroxy-3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 140679212
[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]methanesulfonamide
CID 67430239
ethyl 2-[(4-methoxypyrimidin-2-yl)amino]acetate
CID 55207180
4-methoxy-N-[3-methyl-5-(6-pentan-3-yl-2-pyridinyl)phenyl]pyrimidin-2-amine
CID 135221220
ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 103486000
4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]cyclohexane-1-carboxylic acid
CID 118093066
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
CID 118093003
2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate (CID 118092663) is ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate is CCOC(=O)CCc1cc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)ccn1.
What is the InChIKey of ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate?
The InChIKey is ATRMUEAUXYNKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-4-29-21(27)6-5-18-13-16(7-9-23-18)17-11-15(2)12-19(14-17)25-22-24-10-8-20(26-22)28-3/h7-14H,4-6H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate?
ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate has a molecular weight of 392.46 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 118092663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).