4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile

C13H8F4N4O3 — CID 15346487

IUPAC4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H8F4N4O3/c1-24-9-3-8(7(14)2-6(9)5-18)20-11(22)4-10(13(15,16)17)21(19)12(20)23/h2-4H,19H2,1H3
InChIKeyLNWWFRVRNCEPAP-UHFFFAOYSA-N
MW344.22 g/mol
LogP0.75
Rot. Bonds2

About 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile

4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile (PubChem CID 15346487) has the molecular formula C13H8F4N4O3 and a molecular weight of 344.22 g/mol. Its IUPAC name is 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile
PubChem CID15346487
Molecular FormulaC13H8F4N4O3
Molecular Weight344.22 g/mol
Exact Mass344.05
IUPAC Name4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H8F4N4O3/c1-24-9-3-8(7(14)2-6(9)5-18)20-11(22)4-10(13(15,16)17)21(19)12(20)23/h2-4H,19H2,1H3
InChIKeyLNWWFRVRNCEPAP-UHFFFAOYSA-N
XLogP0.75
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 50.75
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-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
3-[5-ethoxy-4-(1-ethynyl)-2-fluorophenyl]-1-methyl-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 10937183
5-Fluoro-2-(4-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 11037471
5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile
CID 11372467

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile (CID 15346487) is 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile is COc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C#N.
What is the InChIKey of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile?
The InChIKey is LNWWFRVRNCEPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N4O3/c1-24-9-3-8(7(14)2-6(9)5-18)20-11(22)4-10(13(15,16)17)21(19)12(20)23/h2-4H,19H2,1H3.
What are the key properties of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile?
4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile has a molecular weight of 344.22 g/mol, XLogP of 0.75, 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]-5-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 15346487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).