2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile

C13H9F3N4O3 — CID 67688409

IUPAC2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile
SMILESCOc1cccc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c1C#N
InChIInChI=1S/C13H9F3N4O3/c1-23-9-4-2-3-8(7(9)6-17)19-11(21)5-10(13(14,15)16)20(18)12(19)22/h2-5H,18H2,1H3
InChIKeyNQAFMCZTVNEUFP-UHFFFAOYSA-N
MW326.23 g/mol
LogP0.61
Rot. Bonds2

About 2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile

2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile (PubChem CID 67688409) has the molecular formula C13H9F3N4O3 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile.

Molecular Properties

Compound Name2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile
PubChem CID67688409
Molecular FormulaC13H9F3N4O3
Molecular Weight326.23 g/mol
Exact Mass326.06
IUPAC Name2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile
SMILESCOc1cccc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c1C#N
InChIInChI=1S/C13H9F3N4O3/c1-23-9-4-2-3-8(7(9)6-17)19-11(21)5-10(13(14,15)16)20(18)12(19)22/h2-5H,18H2,1H3
InChIKeyNQAFMCZTVNEUFP-UHFFFAOYSA-N
XLogP0.61
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile?
The IUPAC name of 2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile (CID 67688409) is 2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile.
What is the SMILES notation for 2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile?
The canonical SMILES for 2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile is COc1cccc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c1C#N.
What is the InChIKey of 2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile?
The InChIKey is NQAFMCZTVNEUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O3/c1-23-9-4-2-3-8(7(9)6-17)19-11(21)5-10(13(14,15)16)20(18)12(19)22/h2-5H,18H2,1H3.
What are the key properties of 2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile?
2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile has a molecular weight of 326.23 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile is sourced from PubChem (CID 67688409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).