4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H15F3N4O3S — CID 135441816

IUPAC4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C2CCCCC2)nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C18H15F3N4O3S/c19-18(20,21)11-6-7-14(13(8-11)25(27)28)29-17-23-15(10-4-2-1-3-5-10)12(9-22)16(26)24-17/h6-8,10H,1-5H2,(H,23,24,26)
InChIKeyBVWCKDMNROTYMZ-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.77
Rot. Bonds4

About 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135441816) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135441816
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C2CCCCC2)nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C18H15F3N4O3S/c19-18(20,21)11-6-7-14(13(8-11)25(27)28)29-17-23-15(10-4-2-1-3-5-10)12(9-22)16(26)24-17/h6-8,10H,1-5H2,(H,23,24,26)
InChIKeyBVWCKDMNROTYMZ-UHFFFAOYSA-N
XLogP4.77
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', '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 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135441816) is 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(C2CCCCC2)nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]c1=O.
What is the InChIKey of 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is BVWCKDMNROTYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c19-18(20,21)11-6-7-14(13(8-11)25(27)28)29-17-23-15(10-4-2-1-3-5-10)12(9-22)16(26)24-17/h6-8,10H,1-5H2,(H,23,24,26).
What are the key properties of 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 424.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135441816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).