2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C12H9F2N3OS — CID 136779279

IUPAC2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2ccc(F)cc2F)nc2c1CSC2
InChIInChI=1S/C12H9F2N3OS/c13-6-1-2-9(8(14)3-6)15-12-16-10-5-19-4-7(10)11(18)17-12/h1-3H,4-5H2,(H2,15,16,17,18)
InChIKeyPQUGLYUQKGHWGN-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.54
Rot. Bonds2

About 2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136779279) has the molecular formula C12H9F2N3OS and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136779279
Molecular FormulaC12H9F2N3OS
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2ccc(F)cc2F)nc2c1CSC2
InChIInChI=1S/C12H9F2N3OS/c13-6-1-2-9(8(14)3-6)15-12-16-10-5-19-4-7(10)11(18)17-12/h1-3H,4-5H2,(H2,15,16,17,18)
InChIKeyPQUGLYUQKGHWGN-UHFFFAOYSA-N
XLogP2.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-fluorophenyl)ethylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136780325
2-(2-ethylanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136779495
2-(2,4-difluoroanilino)-5-fluoro-1H-pyrimidin-6-one
CID 53233791
2-(2,4-difluoroanilino)-4-methyl-1H-pyrimidin-6-one
CID 136779284
2-(5-fluoro-2-methylanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741463
2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741476
2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136965807
2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136741513
8-N-(2,4-difluorophenyl)-2-N-propan-2-yl-7H-purine-2,8-diamine
CID 67587660
N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136683850
5-chloro-4-(4-chlorophenyl)sulfonyl-N-(2,4-difluorophenyl)-1,3-thiazol-2-amine
CID 2321668
N-(2,4-difluorophenyl)-3,5,6-trifluoropyridin-2-amine
CID 114072340

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 136779279) is 2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is O=c1[nH]c(Nc2ccc(F)cc2F)nc2c1CSC2.
What is the InChIKey of 2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is PQUGLYUQKGHWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3OS/c13-6-1-2-9(8(14)3-6)15-12-16-10-5-19-4-7(10)11(18)17-12/h1-3H,4-5H2,(H2,15,16,17,18).
What are the key properties of 2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 281.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoroanilino)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136779279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).