diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate

C24H31N3O7 — CID 102077596

IUPACdiethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate
SMILESCCOC(=O)C(=O)N(C1=C(C(=O)OCC)C(C(=O)OCC)N2C=CC=CC2=N1)C1CCCCC1
InChIInChI=1S/C24H31N3O7/c1-4-32-22(29)18-19(23(30)33-5-2)26-15-11-10-14-17(26)25-20(18)27(16-12-8-7-9-13-16)21(28)24(31)34-6-3/h10-11,14-16,19H,4-9,12-13H2,1-3H3
InChIKeyHQRRADKZPOVTJS-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.21
Rot. Bonds7

About diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate

diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate (PubChem CID 102077596) has the molecular formula C24H31N3O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate
PubChem CID102077596
Molecular FormulaC24H31N3O7
Molecular Weight473.53 g/mol
Exact Mass473.22
IUPAC Namediethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate
SMILESCCOC(=O)C(=O)N(C1=C(C(=O)OCC)C(C(=O)OCC)N2C=CC=CC2=N1)C1CCCCC1
InChIInChI=1S/C24H31N3O7/c1-4-32-22(29)18-19(23(30)33-5-2)26-15-11-10-14-17(26)25-20(18)27(16-12-8-7-9-13-16)21(28)24(31)34-6-3/h10-11,14-16,19H,4-9,12-13H2,1-3H3
InChIKeyHQRRADKZPOVTJS-UHFFFAOYSA-N
XLogP2.21
TPSA114.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl N-cyclohexyl-N-[cyclohexyl(ethoxycarbonyl)carbamoyl]carbamate
CID 152645374
ethyl 2H-pyrido[1,2-a]pyrimidine-2-carboxylate
CID 141053128
ethyl 4-(4-cyclohexyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844066
ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate
CID 79318330
diethyl 1-cyclohexyl-5-oxo-4-(trimethylsilylamino)-2H-pyrrole-2,3-dicarboxylate
CID 91742541
diethyl 4-(1-hydroxy-2-methyl-2-pyridinyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57262096
4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4688764
ethyl N-cyclohexyl-N-(3-ethylthiophen-2-yl)carbamate
CID 150920744
ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844664
2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 54733301
ethyl (4S)-6-methyl-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1202613
ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690452

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate (CID 102077596) is diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate is CCOC(=O)C(=O)N(C1=C(C(=O)OCC)C(C(=O)OCC)N2C=CC=CC2=N1)C1CCCCC1.
What is the InChIKey of diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate?
The InChIKey is HQRRADKZPOVTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O7/c1-4-32-22(29)18-19(23(30)33-5-2)26-15-11-10-14-17(26)25-20(18)27(16-12-8-7-9-13-16)21(28)24(31)34-6-3/h10-11,14-16,19H,4-9,12-13H2,1-3H3.
What are the key properties of diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate?
diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate has a molecular weight of 473.53 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[cyclohexyl-(2-ethoxy-2-oxoacetyl)amino]-4H-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate is sourced from PubChem (CID 102077596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).