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

C20H16F4N4O3 — CID 90995800

IUPAC4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane
SMILESCC.N#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)cc1Oc1ccccc1
InChIInChI=1S/C18H10F4N4O3.C2H6/c19-12-6-10(9-23)14(29-11-4-2-1-3-5-11)7-13(12)25-16(27)8-15(18(20,21)22)26(24)17(25)28;1-2/h1-8H,24H2;1-2H3
InChIKeyXPKWOHOKVDDQSQ-UHFFFAOYSA-N
MW436.37 g/mol
LogP3.56
Rot. Bonds3

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

4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane (PubChem CID 90995800) has the molecular formula C20H16F4N4O3 and a molecular weight of 436.37 g/mol. Its IUPAC name is 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane.

Molecular Properties

Compound Name4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane
PubChem CID90995800
Molecular FormulaC20H16F4N4O3
Molecular Weight436.37 g/mol
Exact Mass436.12
IUPAC Name4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane
SMILESCC.N#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)cc1Oc1ccccc1
InChIInChI=1S/C18H10F4N4O3.C2H6/c19-12-6-10(9-23)14(29-11-4-2-1-3-5-11)7-13(12)25-16(27)8-15(18(20,21)22)26(24)17(25)28;1-2/h1-8H,24H2;1-2H3
InChIKeyXPKWOHOKVDDQSQ-UHFFFAOYSA-N
XLogP3.56
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.56
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-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716029
(+)-2-(2-Chlorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 15510186
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
5-Bromo-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156210354
4-(4-(Difluoromethyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156210356
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-(perfluoroethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716035
(+)-4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)-5-(trifluoromethoxy)benzonitrile
CID 156716054
2-(2-Chloro-6-methylphenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 156716091

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane?
The IUPAC name of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane (CID 90995800) is 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane.
What is the SMILES notation for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane?
The canonical SMILES for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane is CC.N#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)cc1Oc1ccccc1.
What is the InChIKey of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane?
The InChIKey is XPKWOHOKVDDQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N4O3.C2H6/c19-12-6-10(9-23)14(29-11-4-2-1-3-5-11)7-13(12)25-16(27)8-15(18(20,21)22)26(24)17(25)28;1-2/h1-8H,24H2;1-2H3.
What are the key properties of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane?
4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-phenoxybenzonitrile;ethane has a molecular weight of 436.37 g/mol, XLogP of 3.56, 3 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-phenoxybenzonitrile;ethane is sourced from PubChem (CID 90995800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).