5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine

C11H14F3N5O2 — CID 61145432

IUPAC5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC2CCN(CC(F)(F)F)C2)nc1
InChIInChI=1S/C11H14F3N5O2/c12-11(13,14)7-18-2-1-8(6-18)3-15-10-16-4-9(5-17-10)19(20)21/h4-5,8H,1-3,6-7H2,(H,15,16,17)
InChIKeyDCVUEJPCMMJCJR-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.68
Rot. Bonds5

About 5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine

5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 61145432) has the molecular formula C11H14F3N5O2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
PubChem CID61145432
Molecular FormulaC11H14F3N5O2
Molecular Weight305.26 g/mol
Exact Mass305.11
IUPAC Name5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC2CCN(CC(F)(F)F)C2)nc1
InChIInChI=1S/C11H14F3N5O2/c12-11(13,14)7-18-2-1-8(6-18)3-15-10-16-4-9(5-17-10)19(20)21/h4-5,8H,1-3,6-7H2,(H,15,16,17)
InChIKeyDCVUEJPCMMJCJR-UHFFFAOYSA-N
XLogP1.68
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.68
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-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine (CID 61145432) is 5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine is O=[N+]([O-])c1cnc(NCC2CCN(CC(F)(F)F)C2)nc1.
What is the InChIKey of 5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is DCVUEJPCMMJCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O2/c12-11(13,14)7-18-2-1-8(6-18)3-15-10-16-4-9(5-17-10)19(20)21/h4-5,8H,1-3,6-7H2,(H,15,16,17).
What are the key properties of 5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 305.26 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 61145432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).