3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione

C12H11F3N4O3 — CID 146144065

IUPAC3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOc1ccnc(Cn2c(=O)c(C(F)(F)F)cn(C)c2=O)n1
InChIInChI=1S/C12H11F3N4O3/c1-18-5-7(12(13,14)15)10(20)19(11(18)21)6-8-16-4-3-9(17-8)22-2/h3-5H,6H2,1-2H3
InChIKeyOBXZPCPRHCFGEO-UHFFFAOYSA-N
MW316.24 g/mol
LogP0.41
Rot. Bonds3

About 3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione

3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 146144065) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID146144065
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOc1ccnc(Cn2c(=O)c(C(F)(F)F)cn(C)c2=O)n1
InChIInChI=1S/C12H11F3N4O3/c1-18-5-7(12(13,14)15)10(20)19(11(18)21)6-8-16-4-3-9(17-8)22-2/h3-5H,6H2,1-2H3
InChIKeyOBXZPCPRHCFGEO-UHFFFAOYSA-N
XLogP0.41
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 146144065) is 3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione is COc1ccnc(Cn2c(=O)c(C(F)(F)F)cn(C)c2=O)n1.
What is the InChIKey of 3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is OBXZPCPRHCFGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c1-18-5-7(12(13,14)15)10(20)19(11(18)21)6-8-16-4-3-9(17-8)22-2/h3-5H,6H2,1-2H3.
What are the key properties of 3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 316.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxypyrimidin-2-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 146144065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).