5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

C14H7ClF3N3O3 — CID 18534512

IUPAC5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C=O)c(C#N)cc2Cl)c1=O
InChIInChI=1S/C14H7ClF3N3O3/c1-20-11(14(16,17)18)4-12(23)21(13(20)24)10-3-8(6-22)7(5-19)2-9(10)15/h2-4,6H,1H3
InChIKeyWUSBKFADCOWSNP-UHFFFAOYSA-N
MW357.68 g/mol
LogP1.89
Rot. Bonds2

About 5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 18534512) has the molecular formula C14H7ClF3N3O3 and a molecular weight of 357.68 g/mol. Its IUPAC name is 5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID18534512
Molecular FormulaC14H7ClF3N3O3
Molecular Weight357.68 g/mol
Exact Mass357.01
IUPAC Name5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C=O)c(C#N)cc2Cl)c1=O
InChIInChI=1S/C14H7ClF3N3O3/c1-20-11(14(16,17)18)4-12(23)21(13(20)24)10-3-8(6-22)7(5-19)2-9(10)15/h2-4,6H,1H3
InChIKeyWUSBKFADCOWSNP-UHFFFAOYSA-N
XLogP1.89
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 18534512) is 5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C=O)c(C#N)cc2Cl)c1=O.
What is the InChIKey of 5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is WUSBKFADCOWSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N3O3/c1-20-11(14(16,17)18)4-12(23)21(13(20)24)10-3-8(6-22)7(5-19)2-9(10)15/h2-4,6H,1H3.
What are the key properties of 5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 357.68 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-formyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 18534512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).