methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate

C11H8N4O2 — CID 114653271

IUPACmethyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(-n2cccc2C#N)n1
InChIInChI=1S/C11H8N4O2/c1-17-11(16)10-13-5-4-9(14-10)15-6-2-3-8(15)7-12/h2-6H,1H3
InChIKeyJQQVWOCOAWQUQV-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.93
Rot. Bonds2

About methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate

methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate (PubChem CID 114653271) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate
PubChem CID114653271
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Namemethyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(-n2cccc2C#N)n1
InChIInChI=1S/C11H8N4O2/c1-17-11(16)10-13-5-4-9(14-10)15-6-2-3-8(15)7-12/h2-6H,1H3
InChIKeyJQQVWOCOAWQUQV-UHFFFAOYSA-N
XLogP0.93
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-morpholin-4-ylpyrimidine-2-carboxylate
CID 150936080
1-pyridin-2-ylpyrrole-2-carbonitrile
CID 114653179
2-(2-cyanopyrrol-1-yl)pyridine-3-carboxylic acid
CID 114650657
methyl 4-chloropyrimidine-2-carboxylate
CID 64989066
methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate
CID 114649973
1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 66290681
methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate
CID 66286137
methyl 4-(2-methoxycarbonylpyrrolidin-1-yl)pyrimidine-2-carboxylate
CID 66284729
3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 66288610
methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate
CID 115945061
methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate
CID 66286332
1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbonitrile
CID 114653466

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate (CID 114653271) is methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate is COC(=O)c1nccc(-n2cccc2C#N)n1.
What is the InChIKey of methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate?
The InChIKey is JQQVWOCOAWQUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c1-17-11(16)10-13-5-4-9(14-10)15-6-2-3-8(15)7-12/h2-6H,1H3.
What are the key properties of methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate?
methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate has a molecular weight of 228.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate is sourced from PubChem (CID 114653271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).