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

C14H13F3N4O2 — CID 3378775

IUPAC3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione
SMILESCN(N=Cc1ccc(C(F)(F)F)cc1)c1cc(=O)n(C)c(=O)[nH]1
InChIInChI=1S/C14H13F3N4O2/c1-20-12(22)7-11(19-13(20)23)21(2)18-8-9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3,(H,19,23)
InChIKeyPHKKSPPQMAZEAW-UHFFFAOYSA-N
MW326.28 g/mol
LogP1.56
Rot. Bonds3

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

3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione (PubChem CID 3378775) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione
PubChem CID3378775
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione
SMILESCN(N=Cc1ccc(C(F)(F)F)cc1)c1cc(=O)n(C)c(=O)[nH]1
InChIInChI=1S/C14H13F3N4O2/c1-20-12(22)7-11(19-13(20)23)21(2)18-8-9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3,(H,19,23)
InChIKeyPHKKSPPQMAZEAW-UHFFFAOYSA-N
XLogP1.56
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 51.56
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-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione (CID 3378775) is 3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione is CN(N=Cc1ccc(C(F)(F)F)cc1)c1cc(=O)n(C)c(=O)[nH]1.
What is the InChIKey of 3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione?
The InChIKey is PHKKSPPQMAZEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-20-12(22)7-11(19-13(20)23)21(2)18-8-9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3,(H,19,23).
What are the key properties of 3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione?
3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione has a molecular weight of 326.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methylideneamino]amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3378775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).