ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate

C19H18ClF3N2O4 — CID 141232214

IUPACethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1=CC(C(=O)c2ccc(Cl)cc2)=C2NCCCN2C1(O)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O4/c1-2-29-17(27)14-10-13(15(26)11-4-6-12(20)7-5-11)16-24-8-3-9-25(16)18(14,28)19(21,22)23/h4-7,10,24,28H,2-3,8-9H2,1H3
InChIKeyWKBWWJMKVZWRDU-UHFFFAOYSA-N
MW430.81 g/mol
LogP2.78
Rot. Bonds4

About ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate

ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate (PubChem CID 141232214) has the molecular formula C19H18ClF3N2O4 and a molecular weight of 430.81 g/mol. Its IUPAC name is ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate
PubChem CID141232214
Molecular FormulaC19H18ClF3N2O4
Molecular Weight430.81 g/mol
Exact Mass430.09
IUPAC Nameethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1=CC(C(=O)c2ccc(Cl)cc2)=C2NCCCN2C1(O)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O4/c1-2-29-17(27)14-10-13(15(26)11-4-6-12(20)7-5-11)16-24-8-3-9-25(16)18(14,28)19(21,22)23/h4-7,10,24,28H,2-3,8-9H2,1H3
InChIKeyWKBWWJMKVZWRDU-UHFFFAOYSA-N
XLogP2.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate with MolForge

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Related Compounds

ethyl 8-acetyl-5-hydroxy-5-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-a]pyridine-6-carboxylate
CID 141232212
ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 102368524
ethyl 7-(4-chlorobenzoyl)-6-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]imidazole-6-carboxylate
CID 10712873
(4-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-7-yl]methanone
CID 175690563
ethyl 2-(4-chlorophenyl)-3-piperazin-1-ylprop-2-enoate
CID 56625336
ethyl (7R)-2-[(4-chlorobenzoyl)amino]-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1115383
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
ethyl 4-[[2-(4-chlorophenyl)-3-oxo-1,4-dihydropyridazine-6-carbonyl]amino]benzoate
CID 2010038
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 82587186

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate (CID 141232214) is ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate is CCOC(=O)C1=CC(C(=O)c2ccc(Cl)cc2)=C2NCCCN2C1(O)C(F)(F)F.
What is the InChIKey of ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate?
The InChIKey is WKBWWJMKVZWRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O4/c1-2-29-17(27)14-10-13(15(26)11-4-6-12(20)7-5-11)16-24-8-3-9-25(16)18(14,28)19(21,22)23/h4-7,10,24,28H,2-3,8-9H2,1H3.
What are the key properties of ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate?
ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate has a molecular weight of 430.81 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 141232214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).