3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

C12H14F3N5O2 — CID 134788582

IUPAC3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1cnc(N2CC3CCC(C2)N3CC(F)(F)F)nc1
InChIInChI=1S/C12H14F3N5O2/c13-12(14,15)7-19-8-1-2-9(19)6-18(5-8)11-16-3-10(4-17-11)20(21)22/h3-4,8-9H,1-2,5-7H2
InChIKeyKBFNDTFYCRCREG-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.60
Rot. Bonds3

About 3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134788582) has the molecular formula C12H14F3N5O2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134788582
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Name3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1cnc(N2CC3CCC(C2)N3CC(F)(F)F)nc1
InChIInChI=1S/C12H14F3N5O2/c13-12(14,15)7-19-8-1-2-9(19)6-18(5-8)11-16-3-10(4-17-11)20(21)22/h3-4,8-9H,1-2,5-7H2
InChIKeyKBFNDTFYCRCREG-UHFFFAOYSA-N
XLogP1.60
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
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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Related Compounds

4-(Azepan-1-yl)-5-nitropyrimidin-2-amine
CID 3467954
3-Pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134790425
5-Nitro-2-(piperidin-1-yl)pyrimidine
CID 5026092
2-chloro-N-cyclopentyl-N-(2,2-difluoroethyl)-5-nitropyrimidin-4-amine
CID 88911350
2-(4,4-Difluoropiperidin-1-yl)-5-nitropyrimidine
CID 123677664
4-(4,4-Difluoropiperidin-1-yl)-5-nitropyrimidine
CID 140191586
5-Nitro-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 140191589
N-[(1R)-3,3-difluorocyclopentyl]-5-nitropyrimidin-2-amine
CID 153517029
5-Nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 166062547
5-Nitro-4-(1-piperidinyl)-2-pyrimidinamine
CID 3673744
5-Nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-amine
CID 47204501
5-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 61145432

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (CID 134788582) is 3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is O=[N+]([O-])c1cnc(N2CC3CCC(C2)N3CC(F)(F)F)nc1.
What is the InChIKey of 3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is KBFNDTFYCRCREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c13-12(14,15)7-19-8-1-2-9(19)6-18(5-8)11-16-3-10(4-17-11)20(21)22/h3-4,8-9H,1-2,5-7H2.
What are the key properties of 3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 317.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitropyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134788582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).