6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one

C21H25N5O3 — CID 20554352

IUPAC6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCCCCN1C(=O)c2cncnc2N(C(=O)CN2CCOCC2)c2ccccc21
InChIInChI=1S/C21H25N5O3/c1-2-3-8-25-17-6-4-5-7-18(17)26(19(27)14-24-9-11-29-12-10-24)20-16(21(25)28)13-22-15-23-20/h4-7,13,15H,2-3,8-12,14H2,1H3
InChIKeyXCTYWGUAICTWMD-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.23
Rot. Bonds5

About 6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one

6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one (PubChem CID 20554352) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one
PubChem CID20554352
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCCCCN1C(=O)c2cncnc2N(C(=O)CN2CCOCC2)c2ccccc21
InChIInChI=1S/C21H25N5O3/c1-2-3-8-25-17-6-4-5-7-18(17)26(19(27)14-24-9-11-29-12-10-24)20-16(21(25)28)13-22-15-23-20/h4-7,13,15H,2-3,8-12,14H2,1H3
InChIKeyXCTYWGUAICTWMD-UHFFFAOYSA-N
XLogP2.23
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-morpholin-4-ylethanone
CID 777342
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
2-morpholin-4-yl-1-(5-oxophenothiazin-10-yl)ethanone
CID 66492583
2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 15050955
11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 20554332
N-[4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 16612015
2-(1,3-dioxoisoindol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 4629546
N-(2-morpholin-4-ylethyl)-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
CID 20908953
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108889443
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431

Frequently Asked Questions

What is the IUPAC name of 6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one?
The IUPAC name of 6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one (CID 20554352) is 6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one.
What is the SMILES notation for 6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one?
The canonical SMILES for 6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one is CCCCN1C(=O)c2cncnc2N(C(=O)CN2CCOCC2)c2ccccc21.
What is the InChIKey of 6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one?
The InChIKey is XCTYWGUAICTWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-3-8-25-17-6-4-5-7-18(17)26(19(27)14-24-9-11-29-12-10-24)20-16(21(25)28)13-22-15-23-20/h4-7,13,15H,2-3,8-12,14H2,1H3.
What are the key properties of 6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one?
6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one has a molecular weight of 395.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one is sourced from PubChem (CID 20554352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).