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

C17H22N6O2 — CID 22526012

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)n(-c2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])n1
InChIInChI=1S/C17H22N6O2/c1-12-10-13(2)22(21-12)17-15(23(24)25)16(19-11-20-17)18-9-8-14-6-4-3-5-7-14/h6,10-11H,3-5,7-9H2,1-2H3,(H,18,19,20)
InChIKeyHCGGYOUSNYHZJM-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.49
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 22526012) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
PubChem CID22526012
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)n(-c2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])n1
InChIInChI=1S/C17H22N6O2/c1-12-10-13(2)22(21-12)17-15(23(24)25)16(19-11-20-17)18-9-8-14-6-4-3-5-7-14/h6,10-11H,3-5,7-9H2,1-2H3,(H,18,19,20)
InChIKeyHCGGYOUSNYHZJM-UHFFFAOYSA-N
XLogP3.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.49
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-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22534887
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525912
N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525973
4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23485254
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477732
6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487907
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479180
N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22525953
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 22525969
6-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532939
4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22525998

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine (CID 22526012) is N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine is Cc1cc(C)n(-c2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is HCGGYOUSNYHZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-12-10-13(2)22(21-12)17-15(23(24)25)16(19-11-20-17)18-9-8-14-6-4-3-5-7-14/h6,10-11H,3-5,7-9H2,1-2H3,(H,18,19,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine?
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 342.40 g/mol, XLogP of 3.49, 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-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22526012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).