4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine

C22H30N6 — CID 19138548

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESNc1c(NCCC2=CCCCC2)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H30N6/c23-20-21(24-12-11-18-7-3-1-4-8-18)25-17-26-22(20)28-15-13-27(14-16-28)19-9-5-2-6-10-19/h2,5-7,9-10,17H,1,3-4,8,11-16,23H2,(H,24,25,26)
InChIKeyQCXHEGFCYNXWAI-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.69
Rot. Bonds6

About 4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine

4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine (PubChem CID 19138548) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
PubChem CID19138548
Molecular FormulaC22H30N6
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESNc1c(NCCC2=CCCCC2)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H30N6/c23-20-21(24-12-11-18-7-3-1-4-8-18)25-17-26-22(20)28-15-13-27(14-16-28)19-9-5-2-6-10-19/h2,5-7,9-10,17H,1,3-4,8,11-16,23H2,(H,24,25,26)
InChIKeyQCXHEGFCYNXWAI-UHFFFAOYSA-N
XLogP3.69
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.69
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

4-N-[2-(cyclohexen-1-yl)ethyl]-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137648
4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138370
6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine
CID 19143714
4-N-(2-methoxyethyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138606
4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5,6-triamine
CID 19137103
4-N-[2-(cyclohexen-1-yl)ethyl]-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 19140440
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 3703125
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19143608
N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525973
4-N-[2-(cyclohexen-1-yl)ethyl]-6-quinolin-8-yloxypyrimidine-4,5-diamine
CID 19141740
4-N-[2-(cyclohexen-1-yl)ethyl]quinazoline-4,7-diamine
CID 107846044
1-[5-amino-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19138144

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine (CID 19138548) is 4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine is Nc1c(NCCC2=CCCCC2)ncnc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is QCXHEGFCYNXWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6/c23-20-21(24-12-11-18-7-3-1-4-8-18)25-17-26-22(20)28-15-13-27(14-16-28)19-9-5-2-6-10-19/h2,5-7,9-10,17H,1,3-4,8,11-16,23H2,(H,24,25,26).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 378.52 g/mol, XLogP of 3.69, 6 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]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19138548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).