N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

C17H26N6O2 — CID 3703125

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCN1CCN(c2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N6O2/c1-21-9-11-22(12-10-21)17-15(23(24)25)16(19-13-20-17)18-8-7-14-5-3-2-4-6-14/h5,13H,2-4,6-12H2,1H3,(H,18,19,20)
InChIKeyIAMCPCHVBSZNKS-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.44
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 3703125) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID3703125
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCN1CCN(c2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N6O2/c1-21-9-11-22(12-10-21)17-15(23(24)25)16(19-13-20-17)18-8-7-14-5-3-2-4-6-14/h5,13H,2-4,6-12H2,1H3,(H,18,19,20)
InChIKeyIAMCPCHVBSZNKS-UHFFFAOYSA-N
XLogP2.44
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525973
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22526012
6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487907
N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668
N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22525953
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138370
4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23485254
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479180
4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22525998
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22526004
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525912

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (CID 3703125) is N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is CN1CCN(c2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is IAMCPCHVBSZNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-21-9-11-22(12-10-21)17-15(23(24)25)16(19-13-20-17)18-8-7-14-5-3-2-4-6-14/h5,13H,2-4,6-12H2,1H3,(H,18,19,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 346.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3703125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).