ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate

C20H19N3O3 — CID 53306249

IUPACethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Nc2ccccc2O)nc1-c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-3-26-19(25)17-13(2)21-20(22-15-11-7-8-12-16(15)24)23-18(17)14-9-5-4-6-10-14/h4-12,24H,3H2,1-2H3,(H,21,22,23)
InChIKeyQURPTODHNXZFSQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.08
Rot. Bonds5

About ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 53306249) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID53306249
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Nameethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Nc2ccccc2O)nc1-c1ccccc1
InChIInChI=1S/C20H19N3O3/c1-3-26-19(25)17-13(2)21-20(22-15-11-7-8-12-16(15)24)23-18(17)14-9-5-4-6-10-14/h4-12,24H,3H2,1-2H3,(H,21,22,23)
InChIKeyQURPTODHNXZFSQ-UHFFFAOYSA-N
XLogP4.08
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 53306249) is ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(Nc2ccccc2O)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is QURPTODHNXZFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-26-19(25)17-13(2)21-20(22-15-11-7-8-12-16(15)24)23-18(17)14-9-5-4-6-10-14/h4-12,24H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 53306249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).