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

C21H23N5O4 — CID 3645881

IUPAC1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1CCN(c2nc3ccccn3c(=O)c2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C21H23N5O4/c1-13-7-10-25(11-8-13)17-14(20(29)26-9-5-4-6-16(26)22-17)12-15-18(27)23(2)21(30)24(3)19(15)28/h4-6,9,12-13H,7-8,10-11H2,1-3H3
InChIKeyCNRZJHKXSYPTCT-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.36
Rot. Bonds2

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

1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3645881) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3645881
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1CCN(c2nc3ccccn3c(=O)c2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C21H23N5O4/c1-13-7-10-25(11-8-13)17-14(20(29)26-9-5-4-6-16(26)22-17)12-15-18(27)23(2)21(30)24(3)19(15)28/h4-6,9,12-13H,7-8,10-11H2,1-3H3
InChIKeyCNRZJHKXSYPTCT-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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'}

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

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Related Compounds

5-[[2-(Diethylamino)-9-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4639682
1,3-Dimethyl-5-[2-(4-methyl-piperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-ylmethylene]-pyrimidine-2,4,6-trione
CID 1991337
5-[[9-Methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90800818
5-[(9-Methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91385606
(5E)-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140486492
(5E)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140488493
1,3-Dimethyl-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1835191
1,3-Dimethyl-5-[[2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1991336
5-[[2-[4-(2-Hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2002793
7-Butyl-5-(3,5-dimethylpiperidine-1-carbonyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3254311
6-Imino-7,11-dimethyl-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3274715
6-Imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3326050

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3645881) is 1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CC1CCN(c2nc3ccccn3c(=O)c2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1.
What is the InChIKey of 1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CNRZJHKXSYPTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-13-7-10-25(11-8-13)17-14(20(29)26-9-5-4-6-16(26)22-17)12-15-18(27)23(2)21(30)24(3)19(15)28/h4-6,9,12-13H,7-8,10-11H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 409.45 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3645881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).