ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate

C21H28N2O4 — CID 143150186

IUPACethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate
SMILESCC.CCOC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CCC2(C)C
InChIInChI=1S/C19H22N2O4.C2H6/c1-4-24-17(23)14-15(25-12-13-8-6-5-7-9-13)16(22)21-11-10-19(2,3)18(21)20-14;1-2/h5-9H,4,10-12H2,1-3H3;1-2H3
InChIKeyOCKLLSBPBNFZSR-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.71
Rot. Bonds5

About ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate

ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate (PubChem CID 143150186) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate
PubChem CID143150186
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nameethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate
SMILESCC.CCOC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CCC2(C)C
InChIInChI=1S/C19H22N2O4.C2H6/c1-4-24-17(23)14-15(25-12-13-8-6-5-7-9-13)16(22)21-11-10-19(2,3)18(21)20-14;1-2/h5-9H,4,10-12H2,1-3H3;1-2H3
InChIKeyOCKLLSBPBNFZSR-UHFFFAOYSA-N
XLogP3.71
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

ethyl 1,2-dimethyl-3,6-dioxo-7-phenylmethoxy-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxylate
CID 18442536
ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate
CID 58821223
ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
CID 58739081
N-ethyl-10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
CID 143465875
1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate
CID 59022456
ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 143867231
2-ethyl-5-oxo-6-phenylmethoxy-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylic acid
CID 69480779
acetamide;N-[(4-fluorophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 143478015
2,5-dioxo-6-phenylmethoxy-1,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 135772687
N-[(4-fluoro-2-methylphenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 58703935
9,9-dimethyl-N-[(5-methylsulfanylfuran-2-yl)methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 59646783
9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 21069979

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate (CID 143150186) is ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate is CC.CCOC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CCC2(C)C.
What is the InChIKey of ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is OCKLLSBPBNFZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4.C2H6/c1-4-24-17(23)14-15(25-12-13-8-6-5-7-9-13)16(22)21-11-10-19(2,3)18(21)20-14;1-2/h5-9H,4,10-12H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate?
ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 143150186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).