3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile

C20H22N6O — CID 122342900

IUPAC3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)c1
InChIInChI=1S/C20H22N6O/c21-14-16-4-3-5-17(12-16)20(27)26-10-8-25(9-11-26)19-13-18(22-15-23-19)24-6-1-2-7-24/h3-5,12-13,15H,1-2,6-11H2
InChIKeyLBCGZOQWOJGBEI-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.91
Rot. Bonds3

About 3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile

3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile (PubChem CID 122342900) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
PubChem CID122342900
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)c1
InChIInChI=1S/C20H22N6O/c21-14-16-4-3-5-17(12-16)20(27)26-10-8-25(9-11-26)19-13-18(22-15-23-19)24-6-1-2-7-24/h3-5,12-13,15H,1-2,6-11H2
InChIKeyLBCGZOQWOJGBEI-UHFFFAOYSA-N
XLogP1.91
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122344795
3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349108
3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122332318
2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397171
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122336697
3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122345898
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
furan-3-yl-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343060
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 110419177

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile (CID 122342900) is 3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)c1.
What is the InChIKey of 3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is LBCGZOQWOJGBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c21-14-16-4-3-5-17(12-16)20(27)26-10-8-25(9-11-26)19-13-18(22-15-23-19)24-6-1-2-7-24/h3-5,12-13,15H,1-2,6-11H2.
What are the key properties of 3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile?
3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 362.44 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 122342900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).