ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate

C19H18ClN3O3 — CID 20965956

IUPACethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cc(C)c(Cl)cc2OC)c2ccccc2n1
InChIInChI=1S/C19H18ClN3O3/c1-4-26-19(24)18-21-14-8-6-5-7-12(14)17(23-18)22-15-9-11(2)13(20)10-16(15)25-3/h5-10H,4H2,1-3H3,(H,21,22,23)
InChIKeyPIXKQUSFKYLLTQ-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.52
Rot. Bonds5

About ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate

ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate (PubChem CID 20965956) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate
PubChem CID20965956
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Nameethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cc(C)c(Cl)cc2OC)c2ccccc2n1
InChIInChI=1S/C19H18ClN3O3/c1-4-26-19(24)18-21-14-8-6-5-7-12(14)17(23-18)22-15-9-11(2)13(20)10-16(15)25-3/h5-10H,4H2,1-3H3,(H,21,22,23)
InChIKeyPIXKQUSFKYLLTQ-UHFFFAOYSA-N
XLogP4.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate (CID 20965956) is ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate is CCOC(=O)c1nc(Nc2cc(C)c(Cl)cc2OC)c2ccccc2n1.
What is the InChIKey of ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate?
The InChIKey is PIXKQUSFKYLLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-4-26-19(24)18-21-14-8-6-5-7-12(14)17(23-18)22-15-9-11(2)13(20)10-16(15)25-3/h5-10H,4H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate?
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate is sourced from PubChem (CID 20965956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).