6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione

C8H9F3N4O2 — CID 137162931

IUPAC6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione
SMILES[H]/N=C/c1c(NCC(F)(F)F)c(=O)[nH]c(=O)n1C
InChIInChI=1S/C8H9F3N4O2/c1-15-4(2-12)5(6(16)14-7(15)17)13-3-8(9,10)11/h2,12-13H,3H2,1H3,(H,14,16,17)/b12-2+
InChIKeyUCOFAFGQMYXWGN-SWGQDTFXSA-N
MW250.18 g/mol
LogP0.05
Rot. Bonds3

About 6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione

6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione (PubChem CID 137162931) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is 6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione
PubChem CID137162931
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione
SMILES[H]/N=C/c1c(NCC(F)(F)F)c(=O)[nH]c(=O)n1C
InChIInChI=1S/C8H9F3N4O2/c1-15-4(2-12)5(6(16)14-7(15)17)13-3-8(9,10)11/h2,12-13H,3H2,1H3,(H,14,16,17)/b12-2+
InChIKeyUCOFAFGQMYXWGN-SWGQDTFXSA-N
XLogP0.05
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione?
The IUPAC name of 6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione (CID 137162931) is 6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione?
The canonical SMILES for 6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione is [H]/N=C/c1c(NCC(F)(F)F)c(=O)[nH]c(=O)n1C.
What is the InChIKey of 6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione?
The InChIKey is UCOFAFGQMYXWGN-SWGQDTFXSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c1-15-4(2-12)5(6(16)14-7(15)17)13-3-8(9,10)11/h2,12-13H,3H2,1H3,(H,14,16,17)/b12-2+.
What are the key properties of 6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione?
6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione has a molecular weight of 250.18 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methanimidoyl-1-methyl-5-(2,2,2-trifluoroethylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 137162931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).