2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C20H20N6OS — CID 167231813

IUPAC2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(SN)c3)nc1N2C
InChIInChI=1S/C20H20N6OS/c1-12-7-8-16-15(9-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-4-6-14(10-13)28-21/h4-11H,21H2,1-3H3,(H,22,23,24)
InChIKeyBSEAUBHRFYQVKN-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.85
Rot. Bonds3

About 2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 167231813) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID167231813
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(SN)c3)nc1N2C
InChIInChI=1S/C20H20N6OS/c1-12-7-8-16-15(9-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-4-6-14(10-13)28-21/h4-11H,21H2,1-3H3,(H,22,23,24)
InChIKeyBSEAUBHRFYQVKN-UHFFFAOYSA-N
XLogP3.85
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-hydroxybut-1-en-2-ylamino)sulfanylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 167231121
5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 145360460
acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 145382356
2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 138522800
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684131
5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340661
5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845
3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 137396986
5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268637
2-(4-aminosulfanylanilino)-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one
CID 144898163
2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 153337342

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 167231813) is 2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(SN)c3)nc1N2C.
What is the InChIKey of 2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is BSEAUBHRFYQVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-12-7-8-16-15(9-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-4-6-14(10-13)28-21/h4-11H,21H2,1-3H3,(H,22,23,24).
What are the key properties of 2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 392.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167231813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).