5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

C9H11F3N4O — CID 136951449

IUPAC5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESNc1c(N2CCC(C(F)(F)F)C2)nc[nH]c1=O
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)5-1-2-16(3-5)7-6(13)8(17)15-4-14-7/h4-5H,1-3,13H2,(H,14,15,17)
InChIKeyRBMFOSCSKNPFRC-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.74
Rot. Bonds1

About 5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136951449) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is 5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136951449
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESNc1c(N2CCC(C(F)(F)F)C2)nc[nH]c1=O
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)5-1-2-16(3-5)7-6(13)8(17)15-4-14-7/h4-5H,1-3,13H2,(H,14,15,17)
InChIKeyRBMFOSCSKNPFRC-UHFFFAOYSA-N
XLogP0.74
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 136951449) is 5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is Nc1c(N2CCC(C(F)(F)F)C2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is RBMFOSCSKNPFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)5-1-2-16(3-5)7-6(13)8(17)15-4-14-7/h4-5H,1-3,13H2,(H,14,15,17).
What are the key properties of 5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 248.21 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136951449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).