2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C12H17N5 — CID 112755977

IUPAC2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCNCC1CCN(c2nc(C)ncc2C#N)C1
InChIInChI=1S/C12H17N5/c1-9-15-7-11(5-13)12(16-9)17-4-3-10(8-17)6-14-2/h7,10,14H,3-4,6,8H2,1-2H3
InChIKeyQKNGDWYNAPREJA-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.70
Rot. Bonds3

About 2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 112755977) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID112755977
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCNCC1CCN(c2nc(C)ncc2C#N)C1
InChIInChI=1S/C12H17N5/c1-9-15-7-11(5-13)12(16-9)17-4-3-10(8-17)6-14-2/h7,10,14H,3-4,6,8H2,1-2H3
InChIKeyQKNGDWYNAPREJA-UHFFFAOYSA-N
XLogP0.70
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(methylaminomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63267750
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
CID 82812928
4-[3-(methylaminomethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 61205193
5-[3-(methylaminomethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 113321436
1-[1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63267845
1-[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63873022
1-[1-(5-iodopyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 116648585
N-methyl-1-[(3R)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]methanamine
CID 169170213
N-methyl-1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanamine
CID 106660047
4-(3,3-dimethylpiperidin-1-yl)-2-methylpyrimidine-5-carbonitrile
CID 112755133
1-[1-(5-cyclopentylpyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 116976804
6-methyl-2-[3-(methylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 115300809

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 112755977) is 2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is CNCC1CCN(c2nc(C)ncc2C#N)C1.
What is the InChIKey of 2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is QKNGDWYNAPREJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-9-15-7-11(5-13)12(16-9)17-4-3-10(8-17)6-14-2/h7,10,14H,3-4,6,8H2,1-2H3.
What are the key properties of 2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 112755977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).