2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one

C9H7F3N4O — CID 135459503

IUPAC2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1nc1n2CCC1
InChIInChI=1S/C9H7F3N4O/c10-9(11,12)8-14-6-5(7(17)15-8)13-4-2-1-3-16(4)6/h1-3H2,(H,14,15,17)
InChIKeyIZCBFTUTDPWGJQ-UHFFFAOYSA-N
MW244.18 g/mol
LogP1.08
Rot. Bonds

About 2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one

2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one (PubChem CID 135459503) has the molecular formula C9H7F3N4O and a molecular weight of 244.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one
PubChem CID135459503
Molecular FormulaC9H7F3N4O
Molecular Weight244.18 g/mol
Exact Mass244.06
IUPAC Name2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1nc1n2CCC1
InChIInChI=1S/C9H7F3N4O/c10-9(11,12)8-14-6-5(7(17)15-8)13-4-2-1-3-16(4)6/h1-3H2,(H,14,15,17)
InChIKeyIZCBFTUTDPWGJQ-UHFFFAOYSA-N
XLogP1.08
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one?
The IUPAC name of 2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one (CID 135459503) is 2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one?
The canonical SMILES for 2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one is O=c1[nH]c(C(F)(F)F)nc2c1nc1n2CCC1.
What is the InChIKey of 2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one?
The InChIKey is IZCBFTUTDPWGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O/c10-9(11,12)8-14-6-5(7(17)15-8)13-4-2-1-3-16(4)6/h1-3H2,(H,14,15,17).
What are the key properties of 2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one?
2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one has a molecular weight of 244.18 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one is sourced from PubChem (CID 135459503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).