1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione

C29H24F2N6O6S — CID 175892324

IUPAC1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccc(OC3COC3)nn1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C29H24F2N6O6S/c1-34(2)12-20-25-27(38)36(23-10-11-24(33-32-23)43-18-14-42-15-18)29(39)35(13-19-21(30)4-3-5-22(19)31)28(25)44-26(20)16-6-8-17(9-7-16)37(40)41/h3-11,18H,12-15H2,1-2H3
InChIKeyCGWGPPQNDOBJOZ-UHFFFAOYSA-N
MW622.61 g/mol
LogP3.74
Rot. Bonds9

About 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 175892324) has the molecular formula C29H24F2N6O6S and a molecular weight of 622.61 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID175892324
Molecular FormulaC29H24F2N6O6S
Molecular Weight622.61 g/mol
Exact Mass622.14
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccc(OC3COC3)nn1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C29H24F2N6O6S/c1-34(2)12-20-25-27(38)36(23-10-11-24(33-32-23)43-18-14-42-15-18)29(39)35(13-19-21(30)4-3-5-22(19)31)28(25)44-26(20)16-6-8-17(9-7-16)37(40)41/h3-11,18H,12-15H2,1-2H3
InChIKeyCGWGPPQNDOBJOZ-UHFFFAOYSA-N
XLogP3.74
TPSA134.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione (CID 175892324) is 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione is CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccc(OC3COC3)nn1)c(=O)n2Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CGWGPPQNDOBJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O6S/c1-34(2)12-20-25-27(38)36(23-10-11-24(33-32-23)43-18-14-42-15-18)29(39)35(13-19-21(30)4-3-5-22(19)31)28(25)44-26(20)16-6-8-17(9-7-16)37(40)41/h3-11,18H,12-15H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 622.61 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[6-(oxetan-3-yloxy)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 175892324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).