3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione

C8H9F3N4O2 — CID 90747505

IUPAC3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione
SMILESCN(N=CC(F)(F)F)c1cc(=O)n(C)c(=O)[nH]1
InChIInChI=1S/C8H9F3N4O2/c1-14-6(16)3-5(13-7(14)17)15(2)12-4-8(9,10)11/h3-4H,1-2H3,(H,13,17)
InChIKeySNXIXUCPNRCMAJ-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.06
Rot. Bonds2

About 3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione

3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione (PubChem CID 90747505) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is 3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione
PubChem CID90747505
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione
SMILESCN(N=CC(F)(F)F)c1cc(=O)n(C)c(=O)[nH]1
InChIInChI=1S/C8H9F3N4O2/c1-14-6(16)3-5(13-7(14)17)15(2)12-4-8(9,10)11/h3-4H,1-2H3,(H,13,17)
InChIKeySNXIXUCPNRCMAJ-UHFFFAOYSA-N
XLogP0.06
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione (CID 90747505) is 3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione is CN(N=CC(F)(F)F)c1cc(=O)n(C)c(=O)[nH]1.
What is the InChIKey of 3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione?
The InChIKey is SNXIXUCPNRCMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c1-14-6(16)3-5(13-7(14)17)15(2)12-4-8(9,10)11/h3-4H,1-2H3,(H,13,17).
What are the key properties of 3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione?
3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione has a molecular weight of 250.18 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 90747505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).