4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one

C21H15F2N3O3S — CID 135797270

IUPAC4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCC#Cc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C21H15F2N3O3S/c1-13-19(12-16-17(22)5-2-6-18(16)23)24-21(25-20(13)27)30-11-3-4-14-7-9-15(10-8-14)26(28)29/h2,5-10H,11-12H2,1H3,(H,24,25,27)
InChIKeyDCIIDJPHAMFYGI-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.00
Rot. Bonds5

About 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135797270) has the molecular formula C21H15F2N3O3S and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135797270
Molecular FormulaC21H15F2N3O3S
Molecular Weight427.43 g/mol
Exact Mass427.08
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCC#Cc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C21H15F2N3O3S/c1-13-19(12-16-17(22)5-2-6-18(16)23)24-21(25-20(13)27)30-11-3-4-14-7-9-15(10-8-14)26(28)29/h2,5-10H,11-12H2,1H3,(H,24,25,27)
InChIKeyDCIIDJPHAMFYGI-UHFFFAOYSA-N
XLogP4.00
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.00
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'}, {'alert_name': 'triple_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-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402760
4-[(3-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402761
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-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135797299
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one (CID 135797270) is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(SCC#Cc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is DCIIDJPHAMFYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3S/c1-13-19(12-16-17(22)5-2-6-18(16)23)24-21(25-20(13)27)30-11-3-4-14-7-9-15(10-8-14)26(28)29/h2,5-10H,11-12H2,1H3,(H,24,25,27).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 427.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135797270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).