ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate

C22H24N4O2 — CID 118092867

IUPACethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cncc(-c2cc(C)cc(Nc3nccc(C)n3)c2)c1
InChIInChI=1S/C22H24N4O2/c1-4-28-21(27)6-5-17-11-19(14-23-13-17)18-9-15(2)10-20(12-18)26-22-24-8-7-16(3)25-22/h7-14H,4-6H2,1-3H3,(H,24,25,26)
InChIKeyLOXGPFRUVPRPFI-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.39
Rot. Bonds7

About ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate

ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate (PubChem CID 118092867) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate
PubChem CID118092867
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nameethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cncc(-c2cc(C)cc(Nc3nccc(C)n3)c2)c1
InChIInChI=1S/C22H24N4O2/c1-4-28-21(27)6-5-17-11-19(14-23-13-17)18-9-15(2)10-20(12-18)26-22-24-8-7-16(3)25-22/h7-14H,4-6H2,1-3H3,(H,24,25,26)
InChIKeyLOXGPFRUVPRPFI-UHFFFAOYSA-N
XLogP4.39
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate (CID 118092867) is ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate is CCOC(=O)CCc1cncc(-c2cc(C)cc(Nc3nccc(C)n3)c2)c1.
What is the InChIKey of ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate?
The InChIKey is LOXGPFRUVPRPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-4-28-21(27)6-5-17-11-19(14-23-13-17)18-9-15(2)10-20(12-18)26-22-24-8-7-16(3)25-22/h7-14H,4-6H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate?
ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate has a molecular weight of 376.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate is sourced from PubChem (CID 118092867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).