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

C8H11F3N4O — CID 136976588

IUPAC5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)2-1-3-13-6-5(12)7(16)15-4-14-6/h4H,1-3,12H2,(H2,13,14,15,16)
InChIKeyCWUSBCBWIOPECP-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.11
Rot. Bonds4

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

5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (PubChem CID 136976588) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
PubChem CID136976588
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESNc1c(NCCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)2-1-3-13-6-5(12)7(16)15-4-14-6/h4H,1-3,12H2,(H2,13,14,15,16)
InChIKeyCWUSBCBWIOPECP-UHFFFAOYSA-N
XLogP1.11
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.11
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-6-(ethylamino)-4(3h)-pyrimidinone
CID 135786481
Pyrimidine, 4,5-bisethylamino-6-hydroxy-
CID 135814991
7-(4,4,4-Trifluorobutyl)-1,9-dihydropurine-6,8-dione
CID 176101528
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-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896830
5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136932130
5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136951449
5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957048
4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957051

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (CID 136976588) is 5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is Nc1c(NCCCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The InChIKey is CWUSBCBWIOPECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c9-8(10,11)2-1-3-13-6-5(12)7(16)15-4-14-6/h4H,1-3,12H2,(H2,13,14,15,16).
What are the key properties of 5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one has a molecular weight of 236.20 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).