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

C25H27N3O2 — CID 118307619

IUPACethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(C4CC4)n3)c2)cc1
InChIInChI=1S/C25H27N3O2/c1-3-30-24(29)11-6-18-4-7-19(8-5-18)21-14-17(2)15-22(16-21)27-25-26-13-12-23(28-25)20-9-10-20/h4-5,7-8,12-16,20H,3,6,9-11H2,1-2H3,(H,26,27,28)
InChIKeyAHWMSLKZLSYUKM-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.57
Rot. Bonds8

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

ethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate (PubChem CID 118307619) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
PubChem CID118307619
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Nameethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(C4CC4)n3)c2)cc1
InChIInChI=1S/C25H27N3O2/c1-3-30-24(29)11-6-18-4-7-19(8-5-18)21-14-17(2)15-22(16-21)27-25-26-13-12-23(28-25)20-9-10-20/h4-5,7-8,12-16,20H,3,6,9-11H2,1-2H3,(H,26,27,28)
InChIKeyAHWMSLKZLSYUKM-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate (CID 118307619) is ethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate is CCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(C4CC4)n3)c2)cc1.
What is the InChIKey of ethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
The InChIKey is AHWMSLKZLSYUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-3-30-24(29)11-6-18-4-7-19(8-5-18)21-14-17(2)15-22(16-21)27-25-26-13-12-23(28-25)20-9-10-20/h4-5,7-8,12-16,20H,3,6,9-11H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate?
ethyl 3-[4-[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-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate is sourced from PubChem (CID 118307619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).