5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile

C18H16F4N4O3 — CID 23593497

IUPAC5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(CN3CCOCC3)c(C#N)cc2F)c1=O
InChIInChI=1S/C18H16F4N4O3/c1-24-15(18(20,21)22)8-16(27)26(17(24)28)14-7-12(11(9-23)6-13(14)19)10-25-2-4-29-5-3-25/h6-8H,2-5,10H2,1H3
InChIKeyWGJIQCJTIPKKRI-UHFFFAOYSA-N
MW412.34 g/mol
LogP1.40
Rot. Bonds3

About 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile

5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile (PubChem CID 23593497) has the molecular formula C18H16F4N4O3 and a molecular weight of 412.34 g/mol. Its IUPAC name is 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile
PubChem CID23593497
Molecular FormulaC18H16F4N4O3
Molecular Weight412.34 g/mol
Exact Mass412.12
IUPAC Name5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(CN3CCOCC3)c(C#N)cc2F)c1=O
InChIInChI=1S/C18H16F4N4O3/c1-24-15(18(20,21)22)8-16(27)26(17(24)28)14-7-12(11(9-23)6-13(14)19)10-25-2-4-29-5-3-25/h6-8H,2-5,10H2,1H3
InChIKeyWGJIQCJTIPKKRI-UHFFFAOYSA-N
XLogP1.40
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The IUPAC name of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile (CID 23593497) is 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The canonical SMILES for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(CN3CCOCC3)c(C#N)cc2F)c1=O.
What is the InChIKey of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The InChIKey is WGJIQCJTIPKKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O3/c1-24-15(18(20,21)22)8-16(27)26(17(24)28)14-7-12(11(9-23)6-13(14)19)10-25-2-4-29-5-3-25/h6-8H,2-5,10H2,1H3.
What are the key properties of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile has a molecular weight of 412.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 23593497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).