5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine

C11H13F3N4O2 — CID 133468041

IUPAC5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NC2CCCC(C(F)(F)F)C2)nc1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)7-2-1-3-8(4-7)17-10-15-5-9(6-16-10)18(19)20/h5-8H,1-4H2,(H,15,16,17)
InChIKeyDAPUNGQHMIKEEN-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.92
Rot. Bonds3

About 5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine

5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine (PubChem CID 133468041) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine
PubChem CID133468041
Molecular FormulaC11H13F3N4O2
Molecular Weight290.24 g/mol
Exact Mass290.10
IUPAC Name5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NC2CCCC(C(F)(F)F)C2)nc1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)7-2-1-3-8(4-7)17-10-15-5-9(6-16-10)18(19)20/h5-8H,1-4H2,(H,15,16,17)
InChIKeyDAPUNGQHMIKEEN-UHFFFAOYSA-N
XLogP2.92
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758810
3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66031982
N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-5-amine
CID 107588030
3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide
CID 55516517
4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine
CID 75414193
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506
N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43747379
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
5-nitro-N-spiro[2.4]heptan-2-ylpyrimidin-2-amine
CID 136536151
trans-(1R,3R)-3-(trifluoromethyl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 39870295
N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 60811697

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine (CID 133468041) is 5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine is O=[N+]([O-])c1cnc(NC2CCCC(C(F)(F)F)C2)nc1.
What is the InChIKey of 5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine?
The InChIKey is DAPUNGQHMIKEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c12-11(13,14)7-2-1-3-8(4-7)17-10-15-5-9(6-16-10)18(19)20/h5-8H,1-4H2,(H,15,16,17).
What are the key properties of 5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine?
5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine has a molecular weight of 290.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 133468041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).