N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide

C15H18N6O3S — CID 86269663

IUPACN,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide
SMILESCNc1ncc2c(n1)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N2C
InChIInChI=1S/C15H18N6O3S/c1-16-15-17-8-12-13(19-15)18-14(22)10-7-9(25(23,24)20(2)3)5-6-11(10)21(12)4/h5-8H,1-4H3,(H2,16,17,18,19,22)
InChIKeyZLABCLFHBVHGLY-UHFFFAOYSA-N
MW362.42 g/mol
LogP1.10
Rot. Bonds3

About N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide

N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide (PubChem CID 86269663) has the molecular formula C15H18N6O3S and a molecular weight of 362.42 g/mol. Its IUPAC name is N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide.

Molecular Properties

Compound NameN,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide
PubChem CID86269663
Molecular FormulaC15H18N6O3S
Molecular Weight362.42 g/mol
Exact Mass362.12
IUPAC NameN,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide
SMILESCNc1ncc2c(n1)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N2C
InChIInChI=1S/C15H18N6O3S/c1-16-15-17-8-12-13(19-15)18-14(22)10-7-9(25(23,24)20(2)3)5-6-11(10)21(12)4/h5-8H,1-4H3,(H2,16,17,18,19,22)
InChIKeyZLABCLFHBVHGLY-UHFFFAOYSA-N
XLogP1.10
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide?
The IUPAC name of N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide (CID 86269663) is N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide.
What is the SMILES notation for N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide?
The canonical SMILES for N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide is CNc1ncc2c(n1)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N2C.
What is the InChIKey of N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide?
The InChIKey is ZLABCLFHBVHGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3S/c1-16-15-17-8-12-13(19-15)18-14(22)10-7-9(25(23,24)20(2)3)5-6-11(10)21(12)4/h5-8H,1-4H3,(H2,16,17,18,19,22).
What are the key properties of N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide?
N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide has a molecular weight of 362.42 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,11-trimethyl-3-(methylamino)-6-oxo-5H-pyrimido[5,4-b][1,4]benzodiazepine-8-sulfonamide is sourced from PubChem (CID 86269663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).