5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one

C23H24N6O2 — CID 86268637

IUPAC5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2cnc(Nc3cccc(N4CCOCC4)c3)nc21
InChIInChI=1S/C23H24N6O2/c1-27-19-9-4-3-8-18(19)22(30)28(2)21-20(27)15-24-23(26-21)25-16-6-5-7-17(14-16)29-10-12-31-13-11-29/h3-9,14-15H,10-13H2,1-2H3,(H,24,25,26)
InChIKeyIGXSQSJLPZAGIR-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.41
Rot. Bonds3

About 5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one

5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one (PubChem CID 86268637) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one
PubChem CID86268637
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2cnc(Nc3cccc(N4CCOCC4)c3)nc21
InChIInChI=1S/C23H24N6O2/c1-27-19-9-4-3-8-18(19)22(30)28(2)21-20(27)15-24-23(26-21)25-16-6-5-7-17(14-16)29-10-12-31-13-11-29/h3-9,14-15H,10-13H2,1-2H3,(H,24,25,26)
InChIKeyIGXSQSJLPZAGIR-UHFFFAOYSA-N
XLogP3.41
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684153
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-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684131
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337
5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845
5-methyl-2-(4-morpholin-4-ylanilino)-8-propyl-7H-pteridin-6-one
CID 129212841
3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 137396986
(6aR)-5-methyl-2-(4-morpholin-4-ylanilino)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 118687440
7-(2-methoxyphenyl)-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57399415
sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
CID 164942192
1-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
CID 139408357

Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one (CID 86268637) is 5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2cnc(Nc3cccc(N4CCOCC4)c3)nc21.
What is the InChIKey of 5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one?
The InChIKey is IGXSQSJLPZAGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-27-19-9-4-3-8-18(19)22(30)28(2)21-20(27)15-24-23(26-21)25-16-6-5-7-17(14-16)29-10-12-31-13-11-29/h3-9,14-15H,10-13H2,1-2H3,(H,24,25,26).
What are the key properties of 5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one?
5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one has a molecular weight of 416.49 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 86268637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).