5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one

C6H7F3N4O — CID 136973712

IUPAC5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)1-11-4-3(10)5(14)13-2-12-4/h2H,1,10H2,(H2,11,12,13,14)
InChIKeyRUPYDSGUKXMYKA-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.33
Rot. Bonds2

About 5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one

5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one (PubChem CID 136973712) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is 5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
PubChem CID136973712
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC Name5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)1-11-4-3(10)5(14)13-2-12-4/h2H,1,10H2,(H2,11,12,13,14)
InChIKeyRUPYDSGUKXMYKA-UHFFFAOYSA-N
XLogP0.33
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one (CID 136973712) is 5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one is Nc1c(NCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The InChIKey is RUPYDSGUKXMYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c7-6(8,9)1-11-4-3(10)5(14)13-2-12-4/h2H,1,10H2,(H2,11,12,13,14).
What are the key properties of 5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one has a molecular weight of 208.14 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136973712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).