6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine

C17H22N6O2S — CID 22525912

IUPAC6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1nc(Nc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C17H22N6O2S/c1-11-12(2)26-17(21-11)22-16-14(23(24)25)15(19-10-20-16)18-9-8-13-6-4-3-5-7-13/h6,10H,3-5,7-9H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyNOJDSYALKNDBNN-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.50
Rot. Bonds7

About 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine

6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22525912) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22525912
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1nc(Nc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C17H22N6O2S/c1-11-12(2)26-17(21-11)22-16-14(23(24)25)15(19-10-20-16)18-9-8-13-6-4-3-5-7-13/h6,10H,3-5,7-9H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyNOJDSYALKNDBNN-UHFFFAOYSA-N
XLogP4.50
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487360
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]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487907
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22526012
N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22525953
4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22525998
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 22525969
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477732
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479180
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22526004
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 3703125
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22525912) is 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine is Cc1nc(Nc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])sc1C.
What is the InChIKey of 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is NOJDSYALKNDBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-11-12(2)26-17(21-11)22-16-14(23(24)25)15(19-10-20-16)18-9-8-13-6-4-3-5-7-13/h6,10H,3-5,7-9H2,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 374.47 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22525912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).