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

C19H16BrN3O3S — CID 135871352

IUPAC4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2Br)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C19H16BrN3O3S/c1-12-17(10-14-4-2-3-5-16(14)20)21-19(22-18(12)24)27-11-13-6-8-15(9-7-13)23(25)26/h2-9H,10-11H2,1H3,(H,21,22,24)
InChIKeyBHVQAXHRAHXQIB-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.63
Rot. Bonds6

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

4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135871352) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135871352
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2Br)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C19H16BrN3O3S/c1-12-17(10-14-4-2-3-5-16(14)20)21-19(22-18(12)24)27-11-13-6-8-15(9-7-13)23(25)26/h2-9H,10-11H2,1H3,(H,21,22,24)
InChIKeyBHVQAXHRAHXQIB-UHFFFAOYSA-N
XLogP4.63
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.63
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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Related Compounds

4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797315
2-[(4-Nitrobenzyl)thio]-6-oxo-4-phenyl-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135410602
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one
CID 135797270
5-methyl-4-[(3-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402769
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465424
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135797294
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797312
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797313
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135797339
6-(2-Bromobenzyl)-5-ethyl-2-(4-nitrobenzylsulfanyl)pyrimidin-4(3H)-one
CID 135871364
6-(3,5-Dimethylbenzyl)-5-ethyl-2-(4-nitrobenzylsulfanyl)-pyrimidin-4(3H)-one
CID 135871367
4-[(4-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402762

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135871352) is 4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1c(Cc2ccccc2Br)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is BHVQAXHRAHXQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-12-17(10-14-4-2-3-5-16(14)20)21-19(22-18(12)24)27-11-13-6-8-15(9-7-13)23(25)26/h2-9H,10-11H2,1H3,(H,21,22,24).
What are the key properties of 4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 446.33 g/mol, XLogP of 4.63, 6 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-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135871352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).