2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

C18H22N6 — CID 139028630

IUPAC2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(N2CCN(c3ncccc3C#N)CC2)ncn1
InChIInChI=1S/C18H22N6/c1-18(2,3)15-11-16(22-13-21-15)23-7-9-24(10-8-23)17-14(12-19)5-4-6-20-17/h4-6,11,13H,7-10H2,1-3H3
InChIKeyKBWCFCFKINTFJC-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.37
Rot. Bonds2

About 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 139028630) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID139028630
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(N2CCN(c3ncccc3C#N)CC2)ncn1
InChIInChI=1S/C18H22N6/c1-18(2,3)15-11-16(22-13-21-15)23-7-9-24(10-8-23)17-14(12-19)5-4-6-20-17/h4-6,11,13H,7-10H2,1-3H3
InChIKeyKBWCFCFKINTFJC-UHFFFAOYSA-N
XLogP2.37
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171327180
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 26440336
2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78845359
2-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 28792674
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 15124573
2-thiomorpholin-4-ylpyridine-3-carbonitrile
CID 28787469
2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 126895692
2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile
CID 72911571
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171335886
N-(3-tert-butylphenyl)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]acetamide
CID 68875408
2-[4-(4-amino-6-tert-butyl-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 167804903

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile (CID 139028630) is 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile is CC(C)(C)c1cc(N2CCN(c3ncccc3C#N)CC2)ncn1.
What is the InChIKey of 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KBWCFCFKINTFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-18(2,3)15-11-16(22-13-21-15)23-7-9-24(10-8-23)17-14(12-19)5-4-6-20-17/h4-6,11,13H,7-10H2,1-3H3.
What are the key properties of 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 322.42 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 139028630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).