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

C21H17F2N3O3S — CID 135797312

IUPAC4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C21H17F2N3O3S/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/h2-10H,11-12H2,1H3,(H,24,25,27)/b4-3+
InChIKeyDINGQTWOWJBQPP-ONEGZZNKSA-N
MW429.45 g/mol
LogP4.66
Rot. Bonds7

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

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135797312) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135797312
Molecular FormulaC21H17F2N3O3S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C21H17F2N3O3S/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/h2-10H,11-12H2,1H3,(H,24,25,27)/b4-3+
InChIKeyDINGQTWOWJBQPP-ONEGZZNKSA-N
XLogP4.66
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.66
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-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 135797312) is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is DINGQTWOWJBQPP-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/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/h2-10H,11-12H2,1H3,(H,24,25,27)/b4-3+.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 429.45 g/mol, XLogP of 4.66, 7 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-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).