ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate

C15H22N4O3 — CID 137280918

IUPACethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
SMILES[H]/N=C(/C1=C2NC=C(C(=O)OCC)C(=O)N2C(C)CC1)N(C)C
InChIInChI=1S/C15H22N4O3/c1-5-22-15(21)11-8-17-13-10(12(16)18(3)4)7-6-9(2)19(13)14(11)20/h8-9,16-17H,5-7H2,1-4H3/b16-12-
InChIKeyITTPSDAYCCFVAS-VBKFSLOCSA-N
MW306.37 g/mol
LogP0.80
Rot. Bonds3

About ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate

ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 137280918) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID137280918
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Nameethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
SMILES[H]/N=C(/C1=C2NC=C(C(=O)OCC)C(=O)N2C(C)CC1)N(C)C
InChIInChI=1S/C15H22N4O3/c1-5-22-15(21)11-8-17-13-10(12(16)18(3)4)7-6-9(2)19(13)14(11)20/h8-9,16-17H,5-7H2,1-4H3/b16-12-
InChIKeyITTPSDAYCCFVAS-VBKFSLOCSA-N
XLogP0.80
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate (CID 137280918) is ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate is [H]/N=C(/C1=C2NC=C(C(=O)OCC)C(=O)N2C(C)CC1)N(C)C.
What is the InChIKey of ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is ITTPSDAYCCFVAS-VBKFSLOCSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-5-22-15(21)11-8-17-13-10(12(16)18(3)4)7-6-9(2)19(13)14(11)20/h8-9,16-17H,5-7H2,1-4H3/b16-12-.
What are the key properties of ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(N,N-dimethylcarbamimidoyl)-6-methyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137280918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).