6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H17ClFN5O4S — CID 171903294

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5c4n(C)c(=O)n5C)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C21H17ClFN5O4S/c1-26-13-7-24-8-14(17(13)27(2)21(26)31)28-19(29)18-12(25-20(28)30)6-16(33-18)9-4-15(32-3)11(23)5-10(9)22/h4-8,12,18H,1-3H3,(H,25,30)
InChIKeySXJUAVXMLSGGNG-UHFFFAOYSA-N
MW489.92 g/mol
LogP2.65
Rot. Bonds3

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903294) has the molecular formula C21H17ClFN5O4S and a molecular weight of 489.92 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903294
Molecular FormulaC21H17ClFN5O4S
Molecular Weight489.92 g/mol
Exact Mass489.07
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5c4n(C)c(=O)n5C)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C21H17ClFN5O4S/c1-26-13-7-24-8-14(17(13)27(2)21(26)31)28-19(29)18-12(25-20(28)30)6-16(33-18)9-4-15(32-3)11(23)5-10(9)22/h4-8,12,18H,1-3H3,(H,25,30)
InChIKeySXJUAVXMLSGGNG-UHFFFAOYSA-N
XLogP2.65
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

US20240116946, Example 227
CID 171902815
US20240116946, Example 232
CID 171902820
US20240116946, Example 340
CID 171902928
US20240116946, Example 344
CID 171902932
US20240116946, Example 373
CID 171902961
US20240116946, Example 414
CID 171903002
US20240116946, Example 436
CID 171903024
US20240116946, Example 444
CID 171903026
US20240116946, Example 445
CID 171903027
US20240116946, Example 454
CID 171903034
US20240116946, Example 1034
CID 171903041
US20240116946, Example 482
CID 171903052

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903294) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5c4n(C)c(=O)n5C)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is SXJUAVXMLSGGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O4S/c1-26-13-7-24-8-14(17(13)27(2)21(26)31)28-19(29)18-12(25-20(28)30)6-16(33-18)9-4-15(32-3)11(23)5-10(9)22/h4-8,12,18H,1-3H3,(H,25,30).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 489.92 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethyl-2-oxoimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).