2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile

C14H19N5 — CID 107552616

IUPAC2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile
SMILESCCC1C2CNCC2CN1c1nc(C)cc(C#N)n1
InChIInChI=1S/C14H19N5/c1-3-13-12-7-16-6-10(12)8-19(13)14-17-9(2)4-11(5-15)18-14/h4,10,12-13,16H,3,6-8H2,1-2H3
InChIKeyRBHMVGXPMBDDPT-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.09
Rot. Bonds2

About 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile

2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107552616) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile
PubChem CID107552616
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile
SMILESCCC1C2CNCC2CN1c1nc(C)cc(C#N)n1
InChIInChI=1S/C14H19N5/c1-3-13-12-7-16-6-10(12)8-19(13)14-17-9(2)4-11(5-15)18-14/h4,10,12-13,16H,3,6-8H2,1-2H3
InChIKeyRBHMVGXPMBDDPT-UHFFFAOYSA-N
XLogP1.09
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 66207609
5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 114894095
5-(3,6-dimethylpyrazin-2-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210120
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 66210118
5-(4-ethoxy-6-methylpyrimidin-2-yl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 112635034
5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79841510
5-(6-ethoxypyrimidin-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66320126
6-methyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carbonitrile
CID 66208279
5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103555039
3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile
CID 66207915
2-cyclopropyl-4-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1H-pyrimidin-6-one
CID 136978614
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-methylpyrimidine-4-carbonitrile
CID 107552749

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile (CID 107552616) is 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile is CCC1C2CNCC2CN1c1nc(C)cc(C#N)n1.
What is the InChIKey of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is RBHMVGXPMBDDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-3-13-12-7-16-6-10(12)8-19(13)14-17-9(2)4-11(5-15)18-14/h4,10,12-13,16H,3,6-8H2,1-2H3.
What are the key properties of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile?
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107552616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).