5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine

C12H17F3N6O2 — CID 133486624

IUPAC5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCC2CCN(CC(F)(F)F)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17F3N6O2/c13-12(14,15)7-20-3-1-8(2-4-20)5-17-11-18-6-9(21(22)23)10(16)19-11/h6,8H,1-5,7H2,(H3,16,17,18,19)
InChIKeyXSJXYSRLIDGBRD-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.65
Rot. Bonds5

About 5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine

5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 133486624) has the molecular formula C12H17F3N6O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
PubChem CID133486624
Molecular FormulaC12H17F3N6O2
Molecular Weight334.30 g/mol
Exact Mass334.14
IUPAC Name5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCC2CCN(CC(F)(F)F)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17F3N6O2/c13-12(14,15)7-20-3-1-8(2-4-20)5-17-11-18-6-9(21(22)23)10(16)19-11/h6,8H,1-5,7H2,(H3,16,17,18,19)
InChIKeyXSJXYSRLIDGBRD-UHFFFAOYSA-N
XLogP1.65
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine (CID 133486624) is 5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine is Nc1nc(NCC2CCN(CC(F)(F)F)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XSJXYSRLIDGBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6O2/c13-12(14,15)7-20-3-1-8(2-4-20)5-17-11-18-6-9(21(22)23)10(16)19-11/h6,8H,1-5,7H2,(H3,16,17,18,19).
What are the key properties of 5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine?
5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 334.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 133486624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).