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

C21H17ClFN5O3S — CID 171903308

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5nc(C)n(C)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C21H17ClFN5O3S/c1-9-25-14-7-24-8-15(18(14)27(9)2)28-20(29)19-13(26-21(28)30)6-17(32-19)10-4-16(31-3)12(23)5-11(10)22/h4-8,13,19H,1-3H3,(H,26,30)
InChIKeyURVLOJRVMDLGGV-UHFFFAOYSA-N
MW473.92 g/mol
LogP3.66
Rot. Bonds3

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[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-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903308) has the molecular formula C21H17ClFN5O3S and a molecular weight of 473.92 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[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-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903308
Molecular FormulaC21H17ClFN5O3S
Molecular Weight473.92 g/mol
Exact Mass473.07
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5nc(C)n(C)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C21H17ClFN5O3S/c1-9-25-14-7-24-8-15(18(14)27(9)2)28-20(29)19-13(26-21(28)30)6-17(32-19)10-4-16(31-3)12(23)5-11(10)22/h4-8,13,19H,1-3H3,(H,26,30)
InChIKeyURVLOJRVMDLGGV-UHFFFAOYSA-N
XLogP3.66
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[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-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903308) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[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-(1,2-dimethylimidazo[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-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5nc(C)n(C)c45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is URVLOJRVMDLGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S/c1-9-25-14-7-24-8-15(18(14)27(9)2)28-20(29)19-13(26-21(28)30)6-17(32-19)10-4-16(31-3)12(23)5-11(10)22/h4-8,13,19H,1-3H3,(H,26,30).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[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-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 473.92 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,2-dimethylimidazo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).