ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate

C22H21N3O4S — CID 1481600

IUPACethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H21N3O4S/c1-4-28-21(27)18-13-23-22(30-3)25-20(18)29-17-7-5-6-16(12-17)24-19(26)15-10-8-14(2)9-11-15/h5-13H,4H2,1-3H3,(H,24,26)
InChIKeyPQXUXTRUEFFEMJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.73
Rot. Bonds7

About ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 1481600) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID1481600
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Nameethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H21N3O4S/c1-4-28-21(27)18-13-23-22(30-3)25-20(18)29-17-7-5-6-16(12-17)24-19(26)15-10-8-14(2)9-11-15/h5-13H,4H2,1-3H3,(H,24,26)
InChIKeyPQXUXTRUEFFEMJ-UHFFFAOYSA-N
XLogP4.73
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate (CID 1481600) is ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is PQXUXTRUEFFEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-4-28-21(27)18-13-23-22(30-3)25-20(18)29-17-7-5-6-16(12-17)24-19(26)15-10-8-14(2)9-11-15/h5-13H,4H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-methylbenzoyl)amino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1481600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).