2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile

C13H17N5 — CID 107552427

IUPAC2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile
SMILESCN(c1nccc(C#N)n1)C1CC2CCC(C1)N2
InChIInChI=1S/C13H17N5/c1-18(13-15-5-4-11(8-14)17-13)12-6-9-2-3-10(7-12)16-9/h4-5,9-10,12,16H,2-3,6-7H2,1H3
InChIKeyOPDWQRKGSHSOHO-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.07
Rot. Bonds2

About 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile

2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile (PubChem CID 107552427) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile
PubChem CID107552427
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile
SMILESCN(c1nccc(C#N)n1)C1CC2CCC(C1)N2
InChIInChI=1S/C13H17N5/c1-18(13-15-5-4-11(8-14)17-13)12-6-9-2-3-10(7-12)16-9/h4-5,9-10,12,16H,2-3,6-7H2,1H3
InChIKeyOPDWQRKGSHSOHO-UHFFFAOYSA-N
XLogP1.07
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]pyrimidine-4-carbonitrile
CID 107552429
2-[methyl(oxan-4-yl)amino]pyrimidine-4-carbonitrile
CID 107543747
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridine-4-carbonitrile
CID 61231862
2-[cyclobutylmethyl(methyl)amino]pyrimidine-4-carbonitrile
CID 107544379
6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472222
N-methyl-N-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62252991
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile
CID 114893906
4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile
CID 82810191
N-methyl-N-(5-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61231864
N-(4-methoxy-6-methylpyrimidin-2-yl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 112634781
2-[2-hydroxyethyl(methyl)amino]pyrimidine-4-carbonitrile
CID 107543783
2-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]pyridine-3-carbonitrile
CID 61232349

Frequently Asked Questions

What is the IUPAC name of 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile (CID 107552427) is 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile is CN(c1nccc(C#N)n1)C1CC2CCC(C1)N2.
What is the InChIKey of 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile?
The InChIKey is OPDWQRKGSHSOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-18(13-15-5-4-11(8-14)17-13)12-6-9-2-3-10(7-12)16-9/h4-5,9-10,12,16H,2-3,6-7H2,1H3.
What are the key properties of 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile?
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 107552427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).