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

C27H22F4N6O3S — CID 162514359

IUPAC6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccc(OC(F)F)nn1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C27H22F4N6O3S/c1-35(2)12-17-22-24(38)37(20-10-11-21(34-33-20)40-26(30)31)27(39)36(13-16-18(28)4-3-5-19(16)29)25(22)41-23(17)14-6-8-15(32)9-7-14/h3-11,26H,12-13,32H2,1-2H3
InChIKeyUWKNLMKSELITBL-UHFFFAOYSA-N
MW586.57 g/mol
LogP4.24
Rot. Bonds8

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

6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 162514359) has the molecular formula C27H22F4N6O3S and a molecular weight of 586.57 g/mol. Its IUPAC name is 6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID162514359
Molecular FormulaC27H22F4N6O3S
Molecular Weight586.57 g/mol
Exact Mass586.14
IUPAC Name6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccc(OC(F)F)nn1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C27H22F4N6O3S/c1-35(2)12-17-22-24(38)37(20-10-11-21(34-33-20)40-26(30)31)27(39)36(13-16-18(28)4-3-5-19(16)29)25(22)41-23(17)14-6-8-15(32)9-7-14/h3-11,26H,12-13,32H2,1-2H3
InChIKeyUWKNLMKSELITBL-UHFFFAOYSA-N
XLogP4.24
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 162514359) is 6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione is CN(C)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccc(OC(F)F)nn1)c(=O)n2Cc1c(F)cccc1F.
What is the InChIKey of 6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UWKNLMKSELITBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O3S/c1-35(2)12-17-22-24(38)37(20-10-11-21(34-33-20)40-26(30)31)27(39)36(13-16-18(28)4-3-5-19(16)29)25(22)41-23(17)14-6-8-15(32)9-7-14/h3-11,26H,12-13,32H2,1-2H3.
What are the key properties of 6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 586.57 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162514359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).