ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate

C22H20N4O4 — CID 67115657

IUPACethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate
SMILESCCOC(=O)c1cc(Nc2nccc(-c3ccc(OC)c(C#N)c3)n2)cc(OC)c1
InChIInChI=1S/C22H20N4O4/c1-4-30-21(27)15-10-17(12-18(11-15)28-2)25-22-24-8-7-19(26-22)14-5-6-20(29-3)16(9-14)13-23/h5-12H,4H2,1-3H3,(H,24,25,26)
InChIKeyXVDMZFUDAZHHCP-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.95
Rot. Bonds7

About ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate

ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate (PubChem CID 67115657) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate
PubChem CID67115657
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Nameethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate
SMILESCCOC(=O)c1cc(Nc2nccc(-c3ccc(OC)c(C#N)c3)n2)cc(OC)c1
InChIInChI=1S/C22H20N4O4/c1-4-30-21(27)15-10-17(12-18(11-15)28-2)25-22-24-8-7-19(26-22)14-5-6-20(29-3)16(9-14)13-23/h5-12H,4H2,1-3H3,(H,24,25,26)
InChIKeyXVDMZFUDAZHHCP-UHFFFAOYSA-N
XLogP3.95
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate?
The IUPAC name of ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate (CID 67115657) is ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate.
What is the SMILES notation for ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate?
The canonical SMILES for ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate is CCOC(=O)c1cc(Nc2nccc(-c3ccc(OC)c(C#N)c3)n2)cc(OC)c1.
What is the InChIKey of ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate?
The InChIKey is XVDMZFUDAZHHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-4-30-21(27)15-10-17(12-18(11-15)28-2)25-22-24-8-7-19(26-22)14-5-6-20(29-3)16(9-14)13-23/h5-12H,4H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate?
ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate has a molecular weight of 404.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxybenzoate is sourced from PubChem (CID 67115657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).