4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C16H13F3N6O2S — CID 22533977

IUPAC4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C16H13F3N6O2S/c1-8-9(2)28-15(22-8)24-14-12(25(26)27)13(20-7-21-14)23-11-5-3-10(4-6-11)16(17,18)19/h3-7H,1-2H3,(H2,20,21,22,23,24)
InChIKeyRVLDMVKSYXFDAI-UHFFFAOYSA-N
MW410.38 g/mol
LogP4.96
Rot. Bonds5

About 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 22533977) has the molecular formula C16H13F3N6O2S and a molecular weight of 410.38 g/mol. Its IUPAC name is 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID22533977
Molecular FormulaC16H13F3N6O2S
Molecular Weight410.38 g/mol
Exact Mass410.08
IUPAC Name4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C16H13F3N6O2S/c1-8-9(2)28-15(22-8)24-14-12(25(26)27)13(20-7-21-14)23-11-5-3-10(4-6-11)16(17,18)19/h3-7H,1-2H3,(H2,20,21,22,23,24)
InChIKeyRVLDMVKSYXFDAI-UHFFFAOYSA-N
XLogP4.96
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.96
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

4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22533997
6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22528173
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22527683
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22526736
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487360
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23486003
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22537253
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22533947
4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 23489587
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 22533974

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 22533977) is 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1nc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2[N+](=O)[O-])sc1C.
What is the InChIKey of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is RVLDMVKSYXFDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O2S/c1-8-9(2)28-15(22-8)24-14-12(25(26)27)13(20-7-21-14)23-11-5-3-10(4-6-11)16(17,18)19/h3-7H,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 410.38 g/mol, XLogP of 4.96, 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)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 22533977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).