ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate

C17H14ClFN4O2 — CID 68948288

IUPACethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(F)cc1Cl
InChIInChI=1S/C17H14ClFN4O2/c1-2-25-16(24)11-8-14(13-5-6-21-17(20)23-13)22-15(11)10-4-3-9(19)7-12(10)18/h3-8,22H,2H2,1H3,(H2,20,21,23)
InChIKeyCMDVNTVAUOUCKW-UHFFFAOYSA-N
MW360.78 g/mol
LogP3.69
Rot. Bonds4

About ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate

ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 68948288) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate
PubChem CID68948288
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Nameethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(F)cc1Cl
InChIInChI=1S/C17H14ClFN4O2/c1-2-25-16(24)11-8-14(13-5-6-21-17(20)23-13)22-15(11)10-4-3-9(19)7-12(10)18/h3-8,22H,2H2,1H3,(H2,20,21,23)
InChIKeyCMDVNTVAUOUCKW-UHFFFAOYSA-N
XLogP3.69
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminopyrimidin-4-yl)-7-[3-(benzyloxy)propyl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 25190895
2-[2-Chloro-5-(trifluoromethyloxy)phenyl]-5-(2-aminopyrimidine-4-yl)-1H-pyrrole-3-carboxamide
CID 66571075
2-[(2-chlorophenyl)-[2-(1-methylimidazol-2-yl)ethoxy]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 133053810
5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 24809802
5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 24809830
US10273222, Example 36
CID 90407795
Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258404
Methyl 4-(2-chloro-4-fluoro-phenyl)-2-(3,5-difluoro-2-pyridyl)-6-methyl-pyrimidine-5-carboxylate
CID 11326852
Ethyl 4-[(4-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258416
Methyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132003
Methyl 4-[(4-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132054
Methyl 4-[(3-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132064

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate (CID 68948288) is ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is CMDVNTVAUOUCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-2-25-16(24)11-8-14(13-5-6-21-17(20)23-13)22-15(11)10-4-3-9(19)7-12(10)18/h3-8,22H,2H2,1H3,(H2,20,21,23).
What are the key properties of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 360.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 68948288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).