1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione

C9H9F3N2O3 — CID 43161201

IUPAC1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione
SMILESCn1cc(C(=O)CC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C9H9F3N2O3/c1-13-4-5(6(15)3-9(10,11)12)7(16)14(2)8(13)17/h4H,3H2,1-2H3
InChIKeyXLQYVDUSKSNIHH-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.22
Rot. Bonds2

About 1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione

1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione (PubChem CID 43161201) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione
PubChem CID43161201
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione
SMILESCn1cc(C(=O)CC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C9H9F3N2O3/c1-13-4-5(6(15)3-9(10,11)12)7(16)14(2)8(13)17/h4H,3H2,1-2H3
InChIKeyXLQYVDUSKSNIHH-UHFFFAOYSA-N
XLogP0.22
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 899353
5-(1,1-Difluoroethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 118332950
1,3-Dimethyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione
CID 164681703
6-amino-1-propyl-5-(trifluoroacetyl)pyrimidine-2,4(1H,3H)-dione
CID 2402663
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3-dimethylpyrimidine-2,4-dione
CID 12276977
Ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione
CID 178169158
1,3-Dimethyl-5-propylpyrimidine-2,4(1H,3H)-dione
CID 71418704
1,3-Dimethyl-5-(2-methylprop-2-enyl)pyrimidine-2,4-dione
CID 101809747
5-(2,2,3,3,3-pentafluoropropanoyl)-1H-pyrimidine-2,4-dione
CID 4523430
1,3-Dimethyl-5-(4,4,4-trifluorobutanoyl)pyrimidine-2,4-dione
CID 65709705
1,3-Dimethyl-6-piperidin-1-yl-5-(2,2,2-trifluoroacetyl)pyrimidine-2,4-dione
CID 71817775
5-Acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
CID 80501135

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione (CID 43161201) is 1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione is Cn1cc(C(=O)CC(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione?
The InChIKey is XLQYVDUSKSNIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-13-4-5(6(15)3-9(10,11)12)7(16)14(2)8(13)17/h4H,3H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione?
1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione has a molecular weight of 250.18 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione is sourced from PubChem (CID 43161201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).