5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile

C16H10F4N4O3 — CID 11372467

IUPAC5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile
SMILESCC1C=Cc2c(c(C#N)cc(F)c2-n2c(=O)cc(C(F)(F)F)n(N)c2=O)O1
InChIInChI=1S/C16H10F4N4O3/c1-7-2-3-9-13(10(17)4-8(6-21)14(9)27-7)23-12(25)5-11(16(18,19)20)24(22)15(23)26/h2-5,7H,22H2,1H3
InChIKeyMBAHPQJIYPRFMY-UHFFFAOYSA-N
MW382.27 g/mol
LogP1.54
Rot. Bonds1

About 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile

5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile (PubChem CID 11372467) has the molecular formula C16H10F4N4O3 and a molecular weight of 382.27 g/mol. Its IUPAC name is 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile.

Molecular Properties

Compound Name5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile
PubChem CID11372467
Molecular FormulaC16H10F4N4O3
Molecular Weight382.27 g/mol
Exact Mass382.07
IUPAC Name5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile
SMILESCC1C=Cc2c(c(C#N)cc(F)c2-n2c(=O)cc(C(F)(F)F)n(N)c2=O)O1
InChIInChI=1S/C16H10F4N4O3/c1-7-2-3-9-13(10(17)4-8(6-21)14(9)27-7)23-12(25)5-11(16(18,19)20)24(22)15(23)26/h2-5,7H,22H2,1H3
InChIKeyMBAHPQJIYPRFMY-UHFFFAOYSA-N
XLogP1.54
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 51.54
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
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
4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(2-ethyl-6-methylphenoxy)-5-fluorobenzonitrile
CID 156716124
5-Fluoro-2-(4-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 11037471
5-Fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile
CID 15346482
4-[3-Amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 15346487
4-[3-Amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile
CID 15509937
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
CID 15510162

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile?
The IUPAC name of 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile (CID 11372467) is 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile.
What is the SMILES notation for 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile?
The canonical SMILES for 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile is CC1C=Cc2c(c(C#N)cc(F)c2-n2c(=O)cc(C(F)(F)F)n(N)c2=O)O1.
What is the InChIKey of 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile?
The InChIKey is MBAHPQJIYPRFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O3/c1-7-2-3-9-13(10(17)4-8(6-21)14(9)27-7)23-12(25)5-11(16(18,19)20)24(22)15(23)26/h2-5,7H,22H2,1H3.
What are the key properties of 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile?
5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile has a molecular weight of 382.27 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-fluoro-2-methyl-2H-chromene-8-carbonitrile is sourced from PubChem (CID 11372467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).