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

C13H9F3N4O3 — CID 18762338

IUPAC4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1C#N
InChIInChI=1S/C13H9F3N4O3/c1-23-9-4-8(3-2-7(9)6-17)19-11(21)5-10(13(14,15)16)20(18)12(19)22/h2-5H,18H2,1H3
InChIKeySAQPQPHYRIXHNE-UHFFFAOYSA-N
MW326.23 g/mol
LogP0.61
Rot. Bonds2

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

4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile (PubChem CID 18762338) has the molecular formula C13H9F3N4O3 and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile
PubChem CID18762338
Molecular FormulaC13H9F3N4O3
Molecular Weight326.23 g/mol
Exact Mass326.06
IUPAC Name4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1C#N
InChIInChI=1S/C13H9F3N4O3/c1-23-9-4-8(3-2-7(9)6-17)19-11(21)5-10(13(14,15)16)20(18)12(19)22/h2-5H,18H2,1H3
InChIKeySAQPQPHYRIXHNE-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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Related Compounds

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716012
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716015
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
CID 156716019
2-(2,6-Difluorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 156716032
(+)-4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156716119
2-(2,6-dimethylphenoxy)-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluorobenzonitrile
CID 166510860
(+)-3-(2-Fluoro-4-methyl-5-(o-tolyloxy)phenyl)-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione
CID 156716041
4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile
CID 156716124
4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716128
N-[4-cyano-3-(difluoromethoxy)phenyl]acetamide
CID 2374952
5-Fluoro-2-(4-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 11037471

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile?
The IUPAC name of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile (CID 18762338) is 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile is COc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1C#N.
What is the InChIKey of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile?
The InChIKey is SAQPQPHYRIXHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O3/c1-23-9-4-8(3-2-7(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 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile?
4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-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 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 18762338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).