4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one

C9H9F3IN3O — CID 136971133

IUPAC4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC(F)(F)F)C2CC2)c1I
InChIInChI=1S/C9H9F3IN3O/c10-9(11,12)3-16(5-1-2-5)7-6(13)8(17)15-4-14-7/h4-5H,1-3H2,(H,14,15,17)
InChIKeyVGEMVYCAICABIK-UHFFFAOYSA-N
MW359.09 g/mol
LogP1.91
Rot. Bonds3

About 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971133) has the molecular formula C9H9F3IN3O and a molecular weight of 359.09 g/mol. Its IUPAC name is 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971133
Molecular FormulaC9H9F3IN3O
Molecular Weight359.09 g/mol
Exact Mass358.97
IUPAC Name4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC(F)(F)F)C2CC2)c1I
InChIInChI=1S/C9H9F3IN3O/c10-9(11,12)3-16(5-1-2-5)7-6(13)8(17)15-4-14-7/h4-5H,1-3H2,(H,14,15,17)
InChIKeyVGEMVYCAICABIK-UHFFFAOYSA-N
XLogP1.91
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.09
LogP ≤ 51.91
H-Bond Donors ≤ 51
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
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737821
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737829
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-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955981
5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956607
5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957048
5-iodo-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136957545
4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957579

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971133) is 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CC(F)(F)F)C2CC2)c1I.
What is the InChIKey of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VGEMVYCAICABIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3IN3O/c10-9(11,12)3-16(5-1-2-5)7-6(13)8(17)15-4-14-7/h4-5H,1-3H2,(H,14,15,17).
What are the key properties of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 359.09 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).