5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one

C7H8F4N4O — CID 136819406

IUPAC5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCC(F)(F)C(F)F)nc[nH]c1=O
InChIInChI=1S/C7H8F4N4O/c8-6(9)7(10,11)1-13-4-3(12)5(16)15-2-14-4/h2,6H,1,12H2,(H2,13,14,15,16)
InChIKeyMLRVVAFNAAQGDD-UHFFFAOYSA-N
MW240.16 g/mol
LogP0.66
Rot. Bonds4

About 5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one

5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 136819406) has the molecular formula C7H8F4N4O and a molecular weight of 240.16 g/mol. Its IUPAC name is 5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
PubChem CID136819406
Molecular FormulaC7H8F4N4O
Molecular Weight240.16 g/mol
Exact Mass240.06
IUPAC Name5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCC(F)(F)C(F)F)nc[nH]c1=O
InChIInChI=1S/C7H8F4N4O/c8-6(9)7(10,11)1-13-4-3(12)5(16)15-2-14-4/h2,6H,1,12H2,(H2,13,14,15,16)
InChIKeyMLRVVAFNAAQGDD-UHFFFAOYSA-N
XLogP0.66
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976247
5-amino-4-(3-aminopropylamino)-1H-pyrimidin-6-one
CID 136973357
5-amino-4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136973510
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 136843233
5-amino-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
CID 136864257
5-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136857359
5-amino-4-(2-cyclopropylethylamino)-1H-pyrimidin-6-one
CID 136976144
5-amino-4-(2-ethylbutylamino)-1H-pyrimidin-6-one
CID 136977396
5-amino-4-[(2-amino-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136961736
5-amino-4-(2-cyclobutylethylamino)-1H-pyrimidin-6-one
CID 136977117
5-amino-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820289
5-amino-4-[(2-amino-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136912678

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one (CID 136819406) is 5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one is Nc1c(NCC(F)(F)C(F)F)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is MLRVVAFNAAQGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4N4O/c8-6(9)7(10,11)1-13-4-3(12)5(16)15-2-14-4/h2,6H,1,12H2,(H2,13,14,15,16).
What are the key properties of 5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 240.16 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136819406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).