4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

C21H28N6 — CID 4670469

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESC1=C(CCNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)CCCC1
InChIInChI=1S/C21H28N6/c1-3-9-17(10-4-1)13-14-22-19-24-20(23-18-11-5-2-6-12-18)26-21(25-19)27-15-7-8-16-27/h2,5-6,9,11-12H,1,3-4,7-8,10,13-16H2,(H2,22,23,24,25,26)
InChIKeyOURFHYIKZDUNQC-UHFFFAOYSA-N
MW364.50 g/mol
LogP4.52
Rot. Bonds7

About 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 4670469) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID4670469
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESC1=C(CCNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)CCCC1
InChIInChI=1S/C21H28N6/c1-3-9-17(10-4-1)13-14-22-19-24-20(23-18-11-5-2-6-12-18)26-21(25-19)27-15-7-8-16-27/h2,5-6,9,11-12H,1,3-4,7-8,10,13-16H2,(H2,22,23,24,25,26)
InChIKeyOURFHYIKZDUNQC-UHFFFAOYSA-N
XLogP4.52
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112934210
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943252
N-[2-(cyclohexen-1-yl)ethyl]-2-piperidin-1-ylpyrimidin-4-amine
CID 112884620
2-[[4-(2-phenylethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
CID 23872858
N-[2-(cyclohexen-1-yl)ethyl]-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112941997
2-anilino-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323426
N-[2-(cyclohexen-1-yl)ethyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112943170
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 42926593
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112885536
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112885641
N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112885578
4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
CID 16910687

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 4670469) is 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is C1=C(CCNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)CCCC1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is OURFHYIKZDUNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-3-9-17(10-4-1)13-14-22-19-24-20(23-18-11-5-2-6-12-18)26-21(25-19)27-15-7-8-16-27/h2,5-6,9,11-12H,1,3-4,7-8,10,13-16H2,(H2,22,23,24,25,26).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 364.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4670469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).