2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile

C19H21N5 — CID 112856641

IUPAC2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(NCCC2=CCCCC2)ncn1
InChIInChI=1S/C19H21N5/c20-13-16-8-4-5-9-17(16)24-19-12-18(22-14-23-19)21-11-10-15-6-2-1-3-7-15/h4-6,8-9,12,14H,1-3,7,10-11H2,(H2,21,22,23,24)
InChIKeyQADZKTNIKLBKAO-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.39
Rot. Bonds6

About 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile

2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112856641) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112856641
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC Name2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(NCCC2=CCCCC2)ncn1
InChIInChI=1S/C19H21N5/c20-13-16-8-4-5-9-17(16)24-19-12-18(22-14-23-19)21-11-10-15-6-2-1-3-7-15/h4-6,8-9,12,14H,1-3,7,10-11H2,(H2,21,22,23,24)
InChIKeyQADZKTNIKLBKAO-UHFFFAOYSA-N
XLogP4.39
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile with MolForge

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Related Compounds

4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 112854487
2-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112857711
1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112856617
N-[2-(cyclohexen-1-yl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855638
2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112859839
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856556
N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112856595
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109342577
2-[2-(cyclopenten-1-yl)ethylamino]quinoline-4-carbonitrile
CID 103844235
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856555
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112869410
5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
CID 63510110

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile (CID 112856641) is 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cc(NCCC2=CCCCC2)ncn1.
What is the InChIKey of 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QADZKTNIKLBKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c20-13-16-8-4-5-9-17(16)24-19-12-18(22-14-23-19)21-11-10-15-6-2-1-3-7-15/h4-6,8-9,12,14H,1-3,7,10-11H2,(H2,21,22,23,24).
What are the key properties of 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112856641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).