methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate

C25H28N4O5S — CID 3249679

IUPACmethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3ccc(C)cc3)nc2c1
InChIInChI=1S/C25H28N4O5S/c1-17-3-6-19(7-4-17)26-22(30)16-35-25-27-21-15-18(24(32)33-2)5-8-20(21)23(31)29(25)10-9-28-11-13-34-14-12-28/h3-8,15H,9-14,16H2,1-2H3,(H,26,30)
InChIKeyBXZYASICKCPIKT-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.55
Rot. Bonds8

About methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 3249679) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
PubChem CID3249679
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Namemethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3ccc(C)cc3)nc2c1
InChIInChI=1S/C25H28N4O5S/c1-17-3-6-19(7-4-17)26-22(30)16-35-25-27-21-15-18(24(32)33-2)5-8-20(21)23(31)29(25)10-9-28-11-13-34-14-12-28/h3-8,15H,9-14,16H2,1-2H3,(H,26,30)
InChIKeyBXZYASICKCPIKT-UHFFFAOYSA-N
XLogP2.55
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate (CID 3249679) is methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3ccc(C)cc3)nc2c1.
What is the InChIKey of methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is BXZYASICKCPIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-17-3-6-19(7-4-17)26-22(30)16-35-25-27-21-15-18(24(32)33-2)5-8-20(21)23(31)29(25)10-9-28-11-13-34-14-12-28/h3-8,15H,9-14,16H2,1-2H3,(H,26,30).
What are the key properties of methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 3249679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).