ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

C16H22N2O4 — CID 100979897

IUPACethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)CC1=CCC(C)N2CC(C(=O)OCC)=CN=C12
InChIInChI=1S/C16H22N2O4/c1-4-21-14(19)8-12-7-6-11(3)18-10-13(9-17-15(12)18)16(20)22-5-2/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeyRNUQLOXRWHKITO-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.82
Rot. Bonds5

About ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 100979897) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID100979897
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)CC1=CCC(C)N2CC(C(=O)OCC)=CN=C12
InChIInChI=1S/C16H22N2O4/c1-4-21-14(19)8-12-7-6-11(3)18-10-13(9-17-15(12)18)16(20)22-5-2/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeyRNUQLOXRWHKITO-UHFFFAOYSA-N
XLogP1.82
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate (CID 100979897) is ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)CC1=CCC(C)N2CC(C(=O)OCC)=CN=C12.
What is the InChIKey of ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is RNUQLOXRWHKITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-21-14(19)8-12-7-6-11(3)18-10-13(9-17-15(12)18)16(20)22-5-2/h7,9,11H,4-6,8,10H2,1-3H3.
What are the key properties of ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(2-ethoxy-2-oxoethyl)-6-methyl-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 100979897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).