2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H8F3N3O3S — CID 135561702

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C12H8F3N3O3S/c13-12(14,15)9-5-10(19)17-11(16-9)22-6-7-1-3-8(4-2-7)18(20)21/h1-5H,6H2,(H,16,17,19)
InChIKeyXBNMMDVRHXAQSK-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.99
Rot. Bonds4

About 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561702) has the molecular formula C12H8F3N3O3S and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561702
Molecular FormulaC12H8F3N3O3S
Molecular Weight331.28 g/mol
Exact Mass331.02
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C12H8F3N3O3S/c13-12(14,15)9-5-10(19)17-11(16-9)22-6-7-1-3-8(4-2-7)18(20)21/h1-5H,6H2,(H,16,17,19)
InChIKeyXBNMMDVRHXAQSK-UHFFFAOYSA-N
XLogP2.99
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561702) is 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is XBNMMDVRHXAQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3S/c13-12(14,15)9-5-10(19)17-11(16-9)22-6-7-1-3-8(4-2-7)18(20)21/h1-5H,6H2,(H,16,17,19).
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 331.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).