2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine

C12H12F3N5 — CID 175159115

IUPAC2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1ncc(C(F)(F)F)cn1.c1cc2ccc1NN2
InChIInChI=1S/C6H6F3N3.C6H6N2/c1-10-5-11-2-4(3-12-5)6(7,8)9;1-2-6-4-3-5(1)7-8-6/h2-3H,1H3,(H,10,11,12);1-4,7-8H
InChIKeyFWDCKCBWMPRKCG-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.98
Rot. Bonds1

About 2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine

2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175159115) has the molecular formula C12H12F3N5 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID175159115
Molecular FormulaC12H12F3N5
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1ncc(C(F)(F)F)cn1.c1cc2ccc1NN2
InChIInChI=1S/C6H6F3N3.C6H6N2/c1-10-5-11-2-4(3-12-5)6(7,8)9;1-2-6-4-3-5(1)7-8-6/h2-3H,1H3,(H,10,11,12);1-4,7-8H
InChIKeyFWDCKCBWMPRKCG-UHFFFAOYSA-N
XLogP2.98
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 175159115) is 2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine is CNc1ncc(C(F)(F)F)cn1.c1cc2ccc1NN2.
What is the InChIKey of 2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FWDCKCBWMPRKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3.C6H6N2/c1-10-5-11-2-4(3-12-5)6(7,8)9;1-2-6-4-3-5(1)7-8-6/h2-3H,1H3,(H,10,11,12);1-4,7-8H.
What are the key properties of 2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine?
2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 283.26 g/mol, XLogP of 2.98, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diazabicyclo[2.2.2]octa-1(6),4,7-triene;N-methyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175159115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).