1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione

C18H18F3N7O6 — CID 159073627

IUPAC1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1cn(C)c(=O)[nH]c1=O.Cn1cc(C#N)c(=O)[nH]c1=O.Cn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C6H5F3N2O2.C6H5N3O2.C6H8N2O2/c1-11-2-3(6(7,8)9)4(12)10-5(11)13;1-9-3-4(2-7)5(10)8-6(9)11;1-4-3-8(2)6(10)7-5(4)9/h2H,1H3,(H,10,12,13);3H,1H3,(H,8,10,11);3H,1-2H3,(H,7,9,10)
InChIKeyJZYYBZDNWFIFED-UHFFFAOYSA-N
MW485.38 g/mol
LogP-1.58
Rot. Bonds

About 1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione

1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 159073627) has the molecular formula C18H18F3N7O6 and a molecular weight of 485.38 g/mol. Its IUPAC name is 1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID159073627
Molecular FormulaC18H18F3N7O6
Molecular Weight485.38 g/mol
Exact Mass485.13
IUPAC Name1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1cn(C)c(=O)[nH]c1=O.Cn1cc(C#N)c(=O)[nH]c1=O.Cn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C6H5F3N2O2.C6H5N3O2.C6H8N2O2/c1-11-2-3(6(7,8)9)4(12)10-5(11)13;1-9-3-4(2-7)5(10)8-6(9)11;1-4-3-8(2)6(10)7-5(4)9/h2H,1H3,(H,10,12,13);3H,1H3,(H,8,10,11);3H,1-2H3,(H,7,9,10)
InChIKeyJZYYBZDNWFIFED-UHFFFAOYSA-N
XLogP-1.58
TPSA188.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 159073627) is 1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione is Cc1cn(C)c(=O)[nH]c1=O.Cn1cc(C#N)c(=O)[nH]c1=O.Cn1cc(C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is JZYYBZDNWFIFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2.C6H5N3O2.C6H8N2O2/c1-11-2-3(6(7,8)9)4(12)10-5(11)13;1-9-3-4(2-7)5(10)8-6(9)11;1-4-3-8(2)6(10)7-5(4)9/h2H,1H3,(H,10,12,13);3H,1H3,(H,8,10,11);3H,1-2H3,(H,7,9,10).
What are the key properties of 1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 485.38 g/mol, XLogP of -1.58, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylpyrimidine-2,4-dione;1-methyl-2,4-dioxopyrimidine-5-carbonitrile;1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 159073627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).