ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate

C22H24N6O6 — CID 4584943

IUPACethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C22H24N6O6/c1-4-34-22(33)27-11-9-26(10-12-27)17-14(20(31)28-8-6-5-7-16(28)23-17)13-15-18(29)24(2)21(32)25(3)19(15)30/h5-8,13H,4,9-12H2,1-3H3
InChIKeyBDGRTZPPHBOGRQ-UHFFFAOYSA-N
MW468.47 g/mol
LogP0.41
Rot. Bonds3

About ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 4584943) has the molecular formula C22H24N6O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID4584943
Molecular FormulaC22H24N6O6
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Nameethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C22H24N6O6/c1-4-34-22(33)27-11-9-26(10-12-27)17-14(20(31)28-8-6-5-7-16(28)23-17)13-15-18(29)24(2)21(32)25(3)19(15)30/h5-8,13H,4,9-12H2,1-3H3
InChIKeyBDGRTZPPHBOGRQ-UHFFFAOYSA-N
XLogP0.41
TPSA124.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 50.41
H-Bond Donors ≤ 50
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'}

Analyze ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (CID 4584943) is ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is BDGRTZPPHBOGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O6/c1-4-34-22(33)27-11-9-26(10-12-27)17-14(20(31)28-8-6-5-7-16(28)23-17)13-15-18(29)24(2)21(32)25(3)19(15)30/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 4584943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).