8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one

C20H18ClN5O3S — CID 137397108

IUPAC8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2cc(Cl)ccc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H18ClN5O3S/c1-25-16-9-4-12(21)10-15(16)19(27)26(2)17-11-22-20(24-18(17)25)23-13-5-7-14(8-6-13)30(3,28)29/h4-11H,1-3H3,(H,22,23,24)
InChIKeyVOYMNVKWIMMTQI-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.63
Rot. Bonds3

About 8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one

8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 137397108) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is 8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID137397108
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Name8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2cc(Cl)ccc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H18ClN5O3S/c1-25-16-9-4-12(21)10-15(16)19(27)26(2)17-11-22-20(24-18(17)25)23-13-5-7-14(8-6-13)30(3,28)29/h4-11H,1-3H3,(H,22,23,24)
InChIKeyVOYMNVKWIMMTQI-UHFFFAOYSA-N
XLogP3.63
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 137397108) is 8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2cc(Cl)ccc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.
What is the InChIKey of 8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is VOYMNVKWIMMTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-25-16-9-4-12(21)10-15(16)19(27)26(2)17-11-22-20(24-18(17)25)23-13-5-7-14(8-6-13)30(3,28)29/h4-11H,1-3H3,(H,22,23,24).
What are the key properties of 8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?
8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 443.92 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 137397108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).