5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one

C8H7F3IN3O — CID 136736701

IUPAC5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(C(F)(F)F)CC2)c1I
InChIInChI=1S/C8H7F3IN3O/c9-8(10,11)7(1-2-7)15-5-4(12)6(16)14-3-13-5/h3H,1-2H2,(H2,13,14,15,16)
InChIKeyLHLOINQKOFLRSC-UHFFFAOYSA-N
MW345.06 g/mol
LogP1.88
Rot. Bonds2

About 5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one

5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one (PubChem CID 136736701) has the molecular formula C8H7F3IN3O and a molecular weight of 345.06 g/mol. Its IUPAC name is 5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
PubChem CID136736701
Molecular FormulaC8H7F3IN3O
Molecular Weight345.06 g/mol
Exact Mass344.96
IUPAC Name5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(C(F)(F)F)CC2)c1I
InChIInChI=1S/C8H7F3IN3O/c9-8(10,11)7(1-2-7)15-5-4(12)6(16)14-3-13-5/h3H,1-2H2,(H2,13,14,15,16)
InChIKeyLHLOINQKOFLRSC-UHFFFAOYSA-N
XLogP1.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.06
LogP ≤ 51.88
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-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736694
5-bromo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736695
5-amino-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736699
5-chloro-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736700
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
5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956607
4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957011
5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957048
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971133
5-iodo-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one
CID 136957230
4-(tert-butylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957739

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one (CID 136736701) is 5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(C(F)(F)F)CC2)c1I.
What is the InChIKey of 5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one?
The InChIKey is LHLOINQKOFLRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3IN3O/c9-8(10,11)7(1-2-7)15-5-4(12)6(16)14-3-13-5/h3H,1-2H2,(H2,13,14,15,16).
What are the key properties of 5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one?
5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one has a molecular weight of 345.06 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136736701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).