5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione

C25H16BrF2N5O5S — CID 155675058

IUPAC5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)c3c(CBr)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIInChI=1S/C25H16BrF2N5O5S/c1-38-20-10-9-19(29-30-20)32-23(34)21-15(11-26)22(13-5-7-14(8-6-13)33(36)37)39-24(21)31(25(32)35)12-16-17(27)3-2-4-18(16)28/h2-10H,11-12H2,1H3
InChIKeyUDRNRODKEXHODI-UHFFFAOYSA-N
MW616.40 g/mol
LogP4.81
Rot. Bonds7

About 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione

5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155675058) has the molecular formula C25H16BrF2N5O5S and a molecular weight of 616.40 g/mol. Its IUPAC name is 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID155675058
Molecular FormulaC25H16BrF2N5O5S
Molecular Weight616.40 g/mol
Exact Mass615.00
IUPAC Name5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)c3c(CBr)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIInChI=1S/C25H16BrF2N5O5S/c1-38-20-10-9-19(29-30-20)32-23(34)21-15(11-26)22(13-5-7-14(8-6-13)33(36)37)39-24(21)31(25(32)35)12-16-17(27)3-2-4-18(16)28/h2-10H,11-12H2,1H3
InChIKeyUDRNRODKEXHODI-UHFFFAOYSA-N
XLogP4.81
TPSA122.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 155675058) is 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-n2c(=O)c3c(CBr)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1.
What is the InChIKey of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UDRNRODKEXHODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrF2N5O5S/c1-38-20-10-9-19(29-30-20)32-23(34)21-15(11-26)22(13-5-7-14(8-6-13)33(36)37)39-24(21)31(25(32)35)12-16-17(27)3-2-4-18(16)28/h2-10H,11-12H2,1H3.
What are the key properties of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 616.40 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155675058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).