5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C21H23N5O4 — CID 3484874

IUPAC5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2c(N3CCCCCC3)nc3ccccn3c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C21H23N5O4/c1-23-18(27)15(19(28)24(2)21(23)30)13-14-17(25-10-6-3-4-7-11-25)22-16-9-5-8-12-26(16)20(14)29/h5,8-9,12-13H,3-4,6-7,10-11H2,1-2H3
InChIKeyXNEOCBWYGBYIJS-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.51
Rot. Bonds2

About 5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 3484874) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID3484874
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2c(N3CCCCCC3)nc3ccccn3c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C21H23N5O4/c1-23-18(27)15(19(28)24(2)21(23)30)13-14-17(25-10-6-3-4-7-11-25)22-16-9-5-8-12-26(16)20(14)29/h5,8-9,12-13H,3-4,6-7,10-11H2,1-2H3
InChIKeyXNEOCBWYGBYIJS-UHFFFAOYSA-N
XLogP1.51
TPSA95.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3714002
(5Z)-3-octyl-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6367764
3-octyl-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3280241
5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1316317
(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
CID 84818371
3-heptyl-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3348170
3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5253981
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5119066
3-(3-ethoxypropyl)-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3349144
2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3342062
(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805718
(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529798

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 3484874) is 5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2c(N3CCCCCC3)nc3ccccn3c2=O)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XNEOCBWYGBYIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-23-18(27)15(19(28)24(2)21(23)30)13-14-17(25-10-6-3-4-7-11-25)22-16-9-5-8-12-26(16)20(14)29/h5,8-9,12-13H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of 5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 409.45 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3484874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).