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

C10H9F3N6O2S — CID 71995796

IUPAC5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCCc2nc(C(F)(F)F)cs2)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N6O2S/c11-10(12,13)6-4-22-7(17-6)1-2-15-9-16-3-5(19(20)21)8(14)18-9/h3-4H,1-2H2,(H3,14,15,16,18)
InChIKeyZSORCKRMUANGAZ-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.10
Rot. Bonds5

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

5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine (PubChem CID 71995796) has the molecular formula C10H9F3N6O2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine
PubChem CID71995796
Molecular FormulaC10H9F3N6O2S
Molecular Weight334.28 g/mol
Exact Mass334.05
IUPAC Name5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCCc2nc(C(F)(F)F)cs2)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N6O2S/c11-10(12,13)6-4-22-7(17-6)1-2-15-9-16-3-5(19(20)21)8(14)18-9/h3-4H,1-2H2,(H3,14,15,16,18)
InChIKeyZSORCKRMUANGAZ-UHFFFAOYSA-N
XLogP2.10
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.10
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

5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine
CID 133423768
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
CID 133486624
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 133353288
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
CID 97248819
5-nitro-2-N-[3-(3,3,3-trifluoropropyl)phenyl]pyrimidine-2,4-diamine
CID 133347703
5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine
CID 133331779

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine (CID 71995796) is 5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine is Nc1nc(NCCc2nc(C(F)(F)F)cs2)ncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is ZSORCKRMUANGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6O2S/c11-10(12,13)6-4-22-7(17-6)1-2-15-9-16-3-5(19(20)21)8(14)18-9/h3-4H,1-2H2,(H3,14,15,16,18).
What are the key properties of 5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine?
5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 334.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71995796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).