4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide

C20H18N6O2 — CID 129162811

IUPAC4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(N)=O)cc3)ncc21
InChIInChI=1S/C20H18N6O2/c1-25-15-6-4-3-5-14(15)19(28)26(2)16-11-22-20(24-18(16)25)23-13-9-7-12(8-10-13)17(21)27/h3-11H,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyCOSGIESZFLCESI-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.68
Rot. Bonds3

About 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide

4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide (PubChem CID 129162811) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
PubChem CID129162811
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(N)=O)cc3)ncc21
InChIInChI=1S/C20H18N6O2/c1-25-15-6-4-3-5-14(15)19(28)26(2)16-11-22-20(24-18(16)25)23-13-9-7-12(8-10-13)17(21)27/h3-11H,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyCOSGIESZFLCESI-UHFFFAOYSA-N
XLogP2.68
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide with MolForge

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Related Compounds

sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
CID 164942192
2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 153337342
sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
CID 164942185
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-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845
5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684153
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid
CID 170453266
5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340661
2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 167231813
5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 145360460
3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 137396986

Frequently Asked Questions

What is the IUPAC name of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide?
The IUPAC name of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide (CID 129162811) is 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide.
What is the SMILES notation for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide?
The canonical SMILES for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(N)=O)cc3)ncc21.
What is the InChIKey of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide?
The InChIKey is COSGIESZFLCESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-25-15-6-4-3-5-14(15)19(28)26(2)16-11-22-20(24-18(16)25)23-13-9-7-12(8-10-13)17(21)27/h3-11H,1-2H3,(H2,21,27)(H,22,23,24).
What are the key properties of 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide?
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide has a molecular weight of 374.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide is sourced from PubChem (CID 129162811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).