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

C21H24N6O5 — CID 2002793

IUPAC5-[[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
SMILESCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C21H24N6O5/c1-23-18(29)15(19(30)24(2)21(23)32)13-14-17(26-9-7-25(8-10-26)11-12-28)22-16-5-3-4-6-27(16)20(14)31/h3-6,13,28H,7-12H2,1-2H3
InChIKeyOPJBTCPWIAMYMQ-UHFFFAOYSA-N
MW440.46 g/mol
LogP-0.76
Rot. Bonds4

About 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

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 (PubChem CID 2002793) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID2002793
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Name5-[[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
SMILESCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C21H24N6O5/c1-23-18(29)15(19(30)24(2)21(23)32)13-14-17(26-9-7-25(8-10-26)11-12-28)22-16-5-3-4-6-27(16)20(14)31/h3-6,13,28H,7-12H2,1-2H3
InChIKeyOPJBTCPWIAMYMQ-UHFFFAOYSA-N
XLogP-0.76
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)C(=O)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is OPJBTCPWIAMYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-23-18(29)15(19(30)24(2)21(23)32)13-14-17(26-9-7-25(8-10-26)11-12-28)22-16-5-3-4-6-27(16)20(14)31/h3-6,13,28H,7-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 440.46 g/mol, XLogP of -0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2002793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).