5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one

C7H7F3IN3O — CID 136956607

IUPAC5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC(F)(F)F)c1I
InChIInChI=1S/C7H7F3IN3O/c8-7(9,10)1-2-12-5-4(11)6(15)14-3-13-5/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyBDHVKTDPVDLRRN-UHFFFAOYSA-N
MW333.05 g/mol
LogP1.74
Rot. Bonds3

About 5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one

5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 136956607) has the molecular formula C7H7F3IN3O and a molecular weight of 333.05 g/mol. Its IUPAC name is 5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
PubChem CID136956607
Molecular FormulaC7H7F3IN3O
Molecular Weight333.05 g/mol
Exact Mass332.96
IUPAC Name5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC(F)(F)F)c1I
InChIInChI=1S/C7H7F3IN3O/c8-7(9,10)1-2-12-5-4(11)6(15)14-3-13-5/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyBDHVKTDPVDLRRN-UHFFFAOYSA-N
XLogP1.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.05
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728231
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728239
5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736701
5-iodo-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786690
5-iodo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819407
4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819412
5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842342
5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955981
4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955984
5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956609
4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956610
4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957011

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one (CID 136956607) is 5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCC(F)(F)F)c1I.
What is the InChIKey of 5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is BDHVKTDPVDLRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3IN3O/c8-7(9,10)1-2-12-5-4(11)6(15)14-3-13-5/h3H,1-2H2,(H2,12,13,14,15).
What are the key properties of 5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 333.05 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).