5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine

C10H12F3N5O2 — CID 47204501

IUPAC5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine
SMILESNc1nc(N2CCCC(C(F)(F)F)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N5O2/c11-10(12,13)6-2-1-3-17(5-6)9-15-4-7(18(19)20)8(14)16-9/h4,6H,1-3,5H2,(H2,14,15,16)
InChIKeyCQQAACOVSAOPQS-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.75
Rot. Bonds2

About 5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine

5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine (PubChem CID 47204501) has the molecular formula C10H12F3N5O2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine
PubChem CID47204501
Molecular FormulaC10H12F3N5O2
Molecular Weight291.23 g/mol
Exact Mass291.09
IUPAC Name5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine
SMILESNc1nc(N2CCCC(C(F)(F)F)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N5O2/c11-10(12,13)6-2-1-3-17(5-6)9-15-4-7(18(19)20)8(14)16-9/h4,6H,1-3,5H2,(H2,14,15,16)
InChIKeyCQQAACOVSAOPQS-UHFFFAOYSA-N
XLogP1.75
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine (CID 47204501) is 5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine is Nc1nc(N2CCCC(C(F)(F)F)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is CQQAACOVSAOPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O2/c11-10(12,13)6-2-1-3-17(5-6)9-15-4-7(18(19)20)8(14)16-9/h4,6H,1-3,5H2,(H2,14,15,16).
What are the key properties of 5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine?
5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 291.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 47204501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).