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

C8H9F3IN3O — CID 136957579

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CC(F)(F)F)c1nc[nH]c(=O)c1I
InChIInChI=1S/C8H9F3IN3O/c1-2-15(3-8(9,10)11)6-5(12)7(16)14-4-13-6/h4H,2-3H2,1H3,(H,13,14,16)
InChIKeyKSNPTTOAZKWDHK-UHFFFAOYSA-N
MW347.08 g/mol
LogP1.76
Rot. Bonds3

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

4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957579) has the molecular formula C8H9F3IN3O and a molecular weight of 347.08 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957579
Molecular FormulaC8H9F3IN3O
Molecular Weight347.08 g/mol
Exact Mass346.97
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CC(F)(F)F)c1nc[nH]c(=O)c1I
InChIInChI=1S/C8H9F3IN3O/c1-2-15(3-8(9,10)11)6-5(12)7(16)14-4-13-6/h4H,2-3H2,1H3,(H,13,14,16)
InChIKeyKSNPTTOAZKWDHK-UHFFFAOYSA-N
XLogP1.76
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 51.76
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
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737798
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737805
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737821
4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737826
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737829
4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737832
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

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136957579) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is CCN(CC(F)(F)F)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KSNPTTOAZKWDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3IN3O/c1-2-15(3-8(9,10)11)6-5(12)7(16)14-4-13-6/h4H,2-3H2,1H3,(H,13,14,16).
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 347.08 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).