N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C24H32N6O2 — CID 22525973

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCc1cccc(N2CCN(c3ncnc(NCCC4=CCCCC4)c3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C24H32N6O2/c1-18-7-6-10-21(19(18)2)28-13-15-29(16-14-28)24-22(30(31)32)23(26-17-27-24)25-12-11-20-8-4-3-5-9-20/h6-8,10,17H,3-5,9,11-16H2,1-2H3,(H,25,26,27)
InChIKeyLNYPRVHBBFJYRU-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.63
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 22525973) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID22525973
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCc1cccc(N2CCN(c3ncnc(NCCC4=CCCCC4)c3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C24H32N6O2/c1-18-7-6-10-21(19(18)2)28-13-15-29(16-14-28)24-22(30(31)32)23(26-17-27-24)25-12-11-20-8-4-3-5-9-20/h6-8,10,17H,3-5,9,11-16H2,1-2H3,(H,25,26,27)
InChIKeyLNYPRVHBBFJYRU-UHFFFAOYSA-N
XLogP4.63
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.63
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-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 3703125
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526581
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534661
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22526012
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483860
4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23485254
4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538362
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477732
N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485155
N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine
CID 22527458
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482529
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22530594

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 22525973) is N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is Cc1cccc(N2CCN(c3ncnc(NCCC4=CCCCC4)c3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is LNYPRVHBBFJYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-18-7-6-10-21(19(18)2)28-13-15-29(16-14-28)24-22(30(31)32)23(26-17-27-24)25-12-11-20-8-4-3-5-9-20/h6-8,10,17H,3-5,9,11-16H2,1-2H3,(H,25,26,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 436.56 g/mol, XLogP of 4.63, 7 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-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22525973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).