ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate

C17H17N3O2 — CID 59517593

IUPACethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N1CC=CC1
InChIInChI=1S/C17H17N3O2/c1-2-22-17(21)14-12-18-15(13-8-4-3-5-9-13)19-16(14)20-10-6-7-11-20/h3-9,12H,2,10-11H2,1H3
InChIKeyUZLIUJSFBKLFQU-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.70
Rot. Bonds4

About ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate

ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate (PubChem CID 59517593) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
PubChem CID59517593
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nameethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N1CC=CC1
InChIInChI=1S/C17H17N3O2/c1-2-22-17(21)14-12-18-15(13-8-4-3-5-9-13)19-16(14)20-10-6-7-11-20/h3-9,12H,2,10-11H2,1H3
InChIKeyUZLIUJSFBKLFQU-UHFFFAOYSA-N
XLogP2.70
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606
ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
CID 108772756
ethyl 2-pyridin-3-yl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 59517680
ethyl 4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
CID 108772805
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 108776903
ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108773563
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate
CID 70560867
ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108772879
ethyl 2-(furan-2-yl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 59517674

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate (CID 59517593) is ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1N1CC=CC1.
What is the InChIKey of ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is UZLIUJSFBKLFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-22-17(21)14-12-18-15(13-8-4-3-5-9-13)19-16(14)20-10-6-7-11-20/h3-9,12H,2,10-11H2,1H3.
What are the key properties of ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 59517593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).