tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate

C16H17ClN4O3 — CID 66523378

IUPACtert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c(-c3ccnc(Cl)n3)cc2C1=O
InChIInChI=1S/C16H17ClN4O3/c1-16(2,3)24-15(23)21-7-5-10-9(13(21)22)8-12(19-10)11-4-6-18-14(17)20-11/h4,6,8,19H,5,7H2,1-3H3
InChIKeyUNPPHWQJELGHCD-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.06
Rot. Bonds1

About tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 66523378) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID66523378
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Nametert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c(-c3ccnc(Cl)n3)cc2C1=O
InChIInChI=1S/C16H17ClN4O3/c1-16(2,3)24-15(23)21-7-5-10-9(13(21)22)8-12(19-10)11-4-6-18-14(17)20-11/h4,6,8,19H,5,7H2,1-3H3
InChIKeyUNPPHWQJELGHCD-UHFFFAOYSA-N
XLogP3.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid
CID 150074528
tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate
CID 138595647
tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 24776921
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 129073558
tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 12967141
tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate
CID 86690274
tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
CID 156694217
tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
CID 163250225
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
CID 24901814
tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate
CID 59588219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate (CID 66523378) is tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c(-c3ccnc(Cl)n3)cc2C1=O.
What is the InChIKey of tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is UNPPHWQJELGHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-16(2,3)24-15(23)21-7-5-10-9(13(21)22)8-12(19-10)11-4-6-18-14(17)20-11/h4,6,8,19H,5,7H2,1-3H3.
What are the key properties of tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 348.79 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 66523378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).