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

C15H13FN6O2S — CID 22527683

IUPAC4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1nc(Nc2ncnc(Nc3ccccc3F)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C15H13FN6O2S/c1-8-9(2)25-15(19-8)21-14-12(22(23)24)13(17-7-18-14)20-11-6-4-3-5-10(11)16/h3-7H,1-2H3,(H2,17,18,19,20,21)
InChIKeyYQLJBVRSRHCOBH-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.08
Rot. Bonds5

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

4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22527683) has the molecular formula C15H13FN6O2S and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22527683
Molecular FormulaC15H13FN6O2S
Molecular Weight360.37 g/mol
Exact Mass360.08
IUPAC Name4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1nc(Nc2ncnc(Nc3ccccc3F)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C15H13FN6O2S/c1-8-9(2)25-15(19-8)21-14-12(22(23)24)13(17-7-18-14)20-11-6-4-3-5-10(11)16/h3-7H,1-2H3,(H2,17,18,19,20,21)
InChIKeyYQLJBVRSRHCOBH-UHFFFAOYSA-N
XLogP4.08
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 22533974
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487360
6-N-(2-ethylphenyl)-4-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482652
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22533977
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22533947
4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22533997
4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22527749
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22533943
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491728
2-[cyanomethyl-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493294
4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 23489587
4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22527780

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine (CID 22527683) is 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine is Cc1nc(Nc2ncnc(Nc3ccccc3F)c2[N+](=O)[O-])sc1C.
What is the InChIKey of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is YQLJBVRSRHCOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O2S/c1-8-9(2)25-15(19-8)21-14-12(22(23)24)13(17-7-18-14)20-11-6-4-3-5-10(11)16/h3-7H,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-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 360.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22527683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).