3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde

C18H10F3N3O3S — CID 1296183

IUPAC3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H10F3N3O3S/c19-18(20,21)16-9-13(12-4-2-1-3-5-12)22-17(23-16)28-15-7-6-11(10-25)8-14(15)24(26)27/h1-10H
InChIKeyGCTBZHOQILTCFV-UHFFFAOYSA-N
MW405.36 g/mol
LogP5.03
Rot. Bonds5

About 3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde

3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde (PubChem CID 1296183) has the molecular formula C18H10F3N3O3S and a molecular weight of 405.36 g/mol. Its IUPAC name is 3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde
PubChem CID1296183
Molecular FormulaC18H10F3N3O3S
Molecular Weight405.36 g/mol
Exact Mass405.04
IUPAC Name3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H10F3N3O3S/c19-18(20,21)16-9-13(12-4-2-1-3-5-12)22-17(23-16)28-15-7-6-11(10-25)8-14(15)24(26)27/h1-10H
InChIKeyGCTBZHOQILTCFV-UHFFFAOYSA-N
XLogP5.03
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde?
The IUPAC name of 3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde (CID 1296183) is 3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde.
What is the SMILES notation for 3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde?
The canonical SMILES for 3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde is O=Cc1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde?
The InChIKey is GCTBZHOQILTCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O3S/c19-18(20,21)16-9-13(12-4-2-1-3-5-12)22-17(23-16)28-15-7-6-11(10-25)8-14(15)24(26)27/h1-10H.
What are the key properties of 3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde?
3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde has a molecular weight of 405.36 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde is sourced from PubChem (CID 1296183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).