4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine

C15H18N8O2S — CID 22533991

IUPAC4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1nc(Nc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C15H18N8O2S/c1-10-11(2)26-15(20-10)21-14-12(23(24)25)13(18-8-19-14)17-4-3-6-22-7-5-16-9-22/h5,7-9H,3-4,6H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyXJDAWJJZIAUYIV-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.90
Rot. Bonds8

About 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine

4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22533991) has the molecular formula C15H18N8O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22533991
Molecular FormulaC15H18N8O2S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Name4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1nc(Nc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C15H18N8O2S/c1-10-11(2)26-15(20-10)21-14-12(23(24)25)13(18-8-19-14)17-4-3-6-22-7-5-16-9-22/h5,7-9H,3-4,6H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyXJDAWJJZIAUYIV-UHFFFAOYSA-N
XLogP2.90
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494729
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225
N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538985
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227
4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535496
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525912
6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 22538977
N-(3-imidazol-1-ylpropyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431937

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine (CID 22533991) is 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine is Cc1nc(Nc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])sc1C.
What is the InChIKey of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is XJDAWJJZIAUYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8O2S/c1-10-11(2)26-15(20-10)21-14-12(23(24)25)13(18-8-19-14)17-4-3-6-22-7-5-16-9-22/h5,7-9H,3-4,6H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 374.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22533991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).