methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate

C12H14N4O2 — CID 112755154

IUPACmethyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ncncc2C#N)CC1C
InChIInChI=1S/C12H14N4O2/c1-8-5-16(6-10(8)12(17)18-2)11-9(3-13)4-14-7-15-11/h4,7-8,10H,5-6H2,1-2H3
InChIKeyYWIKYHLXNDEFRE-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.59
Rot. Bonds2

About methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 112755154) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
PubChem CID112755154
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Namemethyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ncncc2C#N)CC1C
InChIInChI=1S/C12H14N4O2/c1-8-5-16(6-10(8)12(17)18-2)11-9(3-13)4-14-7-15-11/h4,7-8,10H,5-6H2,1-2H3
InChIKeyYWIKYHLXNDEFRE-UHFFFAOYSA-N
XLogP0.59
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate
CID 81305704
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103912372
methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate
CID 83126121
methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate
CID 125138637
tert-butyl N-[(3R,5S)-1-(8-cyanopyrido[4,3-d]pyrimidin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129240762
4-(4-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168703676
methyl 1-(3-amino-4-methyl-1,2-thiazol-5-yl)-4-methylpyrrolidine-3-carboxylate
CID 103364475
methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 125138651
1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721224
methyl 1-(1,2,4-benzotriazin-3-yl)-4-methylpyrrolidine-3-carboxylate
CID 103204962
methyl 1-(4-ethoxy-6-methylpyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylate
CID 115973720
methyl 1-(5-fluoropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylate
CID 115694818

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate (CID 112755154) is methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(c2ncncc2C#N)CC1C.
What is the InChIKey of methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is YWIKYHLXNDEFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-5-16(6-10(8)12(17)18-2)11-9(3-13)4-14-7-15-11/h4,7-8,10H,5-6H2,1-2H3.
What are the key properties of methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-cyanopyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 112755154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).