2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile

C13H18N4 — CID 107544838

IUPAC2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile
SMILESCCC1(CC)CCN(c2nccc(C#N)n2)C1
InChIInChI=1S/C13H18N4/c1-3-13(4-2)6-8-17(10-13)12-15-7-5-11(9-14)16-12/h5,7H,3-4,6,8,10H2,1-2H3
InChIKeyFJFVOAKRIZCWKG-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.36
Rot. Bonds3

About 2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile

2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile (PubChem CID 107544838) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile
PubChem CID107544838
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile
SMILESCCC1(CC)CCN(c2nccc(C#N)n2)C1
InChIInChI=1S/C13H18N4/c1-3-13(4-2)6-8-17(10-13)12-15-7-5-11(9-14)16-12/h5,7H,3-4,6,8,10H2,1-2H3
InChIKeyFJFVOAKRIZCWKG-UHFFFAOYSA-N
XLogP2.36
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107544517
2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107543268
1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 142475916
2-(4-ethoxypiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107543802
2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile
CID 155798340
2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile
CID 114218412
2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-fluoropyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 171326751
2-(4,4-diethylpiperidin-1-yl)pyridine-4-carbonitrile
CID 55159492
2-[4-(methylaminomethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 107552490
2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 107545460
2-(3-methoxypiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107545426
2-[3-(fluoromethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 155941665

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile (CID 107544838) is 2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile is CCC1(CC)CCN(c2nccc(C#N)n2)C1.
What is the InChIKey of 2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The InChIKey is FJFVOAKRIZCWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-13(4-2)6-8-17(10-13)12-15-7-5-11(9-14)16-12/h5,7H,3-4,6,8,10H2,1-2H3.
What are the key properties of 2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile?
2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107544838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).