2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C21H19N5O3 — CID 153337342

IUPAC2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(O)c1
InChIInChI=1S/C21H19N5O3/c1-12(27)13-8-9-15(18(28)10-13)23-21-22-11-17-19(24-21)25(2)16-7-5-4-6-14(16)20(29)26(17)3/h4-11,28H,1-3H3,(H,22,23,24)
InChIKeyWFGBUCBHIIVDQU-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.49
Rot. Bonds3

About 2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 153337342) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID153337342
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(O)c1
InChIInChI=1S/C21H19N5O3/c1-12(27)13-8-9-15(18(28)10-13)23-21-22-11-17-19(24-21)25(2)16-7-5-4-6-14(16)20(29)26(17)3/h4-11,28H,1-3H3,(H,22,23,24)
InChIKeyWFGBUCBHIIVDQU-UHFFFAOYSA-N
XLogP3.49
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
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
sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
CID 164942192
5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684131
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-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845
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-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684153
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
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide
CID 167028016

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 153337342) is 2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(O)c1.
What is the InChIKey of 2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is WFGBUCBHIIVDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-12(27)13-8-9-15(18(28)10-13)23-21-22-11-17-19(24-21)25(2)16-7-5-4-6-14(16)20(29)26(17)3/h4-11,28H,1-3H3,(H,22,23,24).
What are the key properties of 2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 389.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 153337342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).