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

C9H13F3N4O — CID 137016592

IUPAC5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCCCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)3-1-2-4-14-7-6(13)8(17)16-5-15-7/h5H,1-4,13H2,(H2,14,15,16,17)
InChIKeyWNHBKPKRTUZPPJ-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.50
Rot. Bonds5

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

5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (PubChem CID 137016592) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
PubChem CID137016592
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCCCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)3-1-2-4-14-7-6(13)8(17)16-5-15-7/h5H,1-4,13H2,(H2,14,15,16,17)
InChIKeyWNHBKPKRTUZPPJ-UHFFFAOYSA-N
XLogP1.50
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728232
5-amino-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736699
5-amino-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786689
5-amino-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819406
5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136932130
5-iodo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957055
4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957057
5-amino-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973712
5-amino-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975603
5-amino-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136976577
5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136976588
5-amino-4-[(3-amino-2,2-difluoropropyl)amino]-1H-pyrimidin-6-one
CID 136979151

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (CID 137016592) is 5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is Nc1c(NCCCCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The InChIKey is WNHBKPKRTUZPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c10-9(11,12)3-1-2-4-14-7-6(13)8(17)16-5-15-7/h5H,1-4,13H2,(H2,14,15,16,17).
What are the key properties of 5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one has a molecular weight of 250.22 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137016592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).