4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C20H18BrN3O3S — CID 135871364

IUPAC4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccccc2Br)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C20H18BrN3O3S/c1-2-16-18(11-14-5-3-4-6-17(14)21)22-20(23-19(16)25)28-12-13-7-9-15(10-8-13)24(26)27/h3-10H,2,11-12H2,1H3,(H,22,23,25)
InChIKeyANVBHMWRZWMPRF-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.89
Rot. Bonds7

About 4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135871364) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135871364
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccccc2Br)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C20H18BrN3O3S/c1-2-16-18(11-14-5-3-4-6-17(14)21)22-20(23-19(16)25)28-12-13-7-9-15(10-8-13)24(26)27/h3-10H,2,11-12H2,1H3,(H,22,23,25)
InChIKeyANVBHMWRZWMPRF-UHFFFAOYSA-N
XLogP4.89
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135871364) is 4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(Cc2ccccc2Br)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is ANVBHMWRZWMPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-2-16-18(11-14-5-3-4-6-17(14)21)22-20(23-19(16)25)28-12-13-7-9-15(10-8-13)24(26)27/h3-10H,2,11-12H2,1H3,(H,22,23,25).
What are the key properties of 4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 460.35 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135871364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).