4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C20H15F2N3O4S — CID 135797299

IUPAC4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C20H15F2N3O4S/c1-11-17(9-14-15(21)3-2-4-16(14)22)23-20(24-19(11)27)30-10-18(26)12-5-7-13(8-6-12)25(28)29/h2-8H,9-10H2,1H3,(H,23,24,27)
InChIKeyRVBZJHHSRPMADC-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.83
Rot. Bonds7

About 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135797299) has the molecular formula C20H15F2N3O4S and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135797299
Molecular FormulaC20H15F2N3O4S
Molecular Weight431.42 g/mol
Exact Mass431.08
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C20H15F2N3O4S/c1-11-17(9-14-15(21)3-2-4-16(14)22)23-20(24-19(11)27)30-10-18(26)12-5-7-13(8-6-12)25(28)29/h2-8H,9-10H2,1H3,(H,23,24,27)
InChIKeyRVBZJHHSRPMADC-UHFFFAOYSA-N
XLogP3.83
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-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 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135797299) is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is RVBZJHHSRPMADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O4S/c1-11-17(9-14-15(21)3-2-4-16(14)22)23-20(24-19(11)27)30-10-18(26)12-5-7-13(8-6-12)25(28)29/h2-8H,9-10H2,1H3,(H,23,24,27).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 431.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).