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

C18H10F3N3O3S — CID 1280232

IUPAC5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H10F3N3O3S/c19-18(20,21)16-9-14(11-4-2-1-3-5-11)22-17(23-16)28-15-7-6-13(24(26)27)8-12(15)10-25/h1-10H
InChIKeyGORAJAYRVDQXKA-UHFFFAOYSA-N
MW405.36 g/mol
LogP5.03
Rot. Bonds5

About 5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde

5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde (PubChem CID 1280232) has the molecular formula C18H10F3N3O3S and a molecular weight of 405.36 g/mol. Its IUPAC name is 5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde
PubChem CID1280232
Molecular FormulaC18H10F3N3O3S
Molecular Weight405.36 g/mol
Exact Mass405.04
IUPAC Name5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H10F3N3O3S/c19-18(20,21)16-9-14(11-4-2-1-3-5-11)22-17(23-16)28-15-7-6-13(24(26)27)8-12(15)10-25/h1-10H
InChIKeyGORAJAYRVDQXKA-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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Related Compounds

2-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2228117
4-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-3-nitrobenzaldehyde
CID 894093
1-(3-Nitrophenyl)-2-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}ethanone
CID 1261022
2-[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone
CID 2237362
2-{[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2301940
5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761018
5-Nitro-2-(pyrimidin-2-ylthio)benzaldehyde
CID 891941
3-Nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde
CID 1296183
1-(3-Nitrophenyl)-2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl}ethanone
CID 2223305
1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone
CID 3307873
3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde
CID 3582519

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde?
The IUPAC name of 5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde (CID 1280232) is 5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde.
What is the SMILES notation for 5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde?
The canonical SMILES for 5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of 5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde?
The InChIKey is GORAJAYRVDQXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O3S/c19-18(20,21)16-9-14(11-4-2-1-3-5-11)22-17(23-16)28-15-7-6-13(24(26)27)8-12(15)10-25/h1-10H.
What are the key properties of 5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde?
5-nitro-2-[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 5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde is sourced from PubChem (CID 1280232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).