5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one

C21H21N5OS — CID 145360460

IUPAC5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCSc1ccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)cc1
InChIInChI=1S/C21H21N5OS/c1-13-5-10-17-16(11-13)20(27)26(3)18-12-22-21(24-19(18)25(17)2)23-14-6-8-15(28-4)9-7-14/h5-12H,1-4H3,(H,22,23,24)
InChIKeyFQESRTRIPSKIBJ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.61
Rot. Bonds3

About 5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 145360460) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID145360460
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCSc1ccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)cc1
InChIInChI=1S/C21H21N5OS/c1-13-5-10-17-16(11-13)20(27)26(3)18-12-22-21(24-19(18)25(17)2)23-14-6-8-15(28-4)9-7-14/h5-12H,1-4H3,(H,22,23,24)
InChIKeyFQESRTRIPSKIBJ-UHFFFAOYSA-N
XLogP4.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 145360460) is 5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one is CSc1ccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)cc1.
What is the InChIKey of 5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is FQESRTRIPSKIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-13-5-10-17-16(11-13)20(27)26(3)18-12-22-21(24-19(18)25(17)2)23-14-6-8-15(28-4)9-7-14/h5-12H,1-4H3,(H,22,23,24).
What are the key properties of 5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 391.50 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 145360460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).