4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine

C8H7ClF2N2OS — CID 168954059

IUPAC4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine
SMILESCSc1nc(Cl)c2c(n1)C(F)(F)OCC2
InChIInChI=1S/C8H7ClF2N2OS/c1-15-7-12-5-4(6(9)13-7)2-3-14-8(5,10)11/h2-3H2,1H3
InChIKeyIURXFDPOLVKZPM-UHFFFAOYSA-N
MW252.67 g/mol
LogP2.47
Rot. Bonds1

About 4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine

4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine (PubChem CID 168954059) has the molecular formula C8H7ClF2N2OS and a molecular weight of 252.67 g/mol. Its IUPAC name is 4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine
PubChem CID168954059
Molecular FormulaC8H7ClF2N2OS
Molecular Weight252.67 g/mol
Exact Mass251.99
IUPAC Name4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine
SMILESCSc1nc(Cl)c2c(n1)C(F)(F)OCC2
InChIInChI=1S/C8H7ClF2N2OS/c1-15-7-12-5-4(6(9)13-7)2-3-14-8(5,10)11/h2-3H2,1H3
InChIKeyIURXFDPOLVKZPM-UHFFFAOYSA-N
XLogP2.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 118436174
7,7-difluoro-4-methyl-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidine
CID 165396790
(7R)-4-chloro-7-iodo-5,5,7-trimethyl-2-methylsulfanyl-6H-cyclopenta[d]pyrimidine
CID 156578203
4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine
CID 135021333
4-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)morpholine
CID 102286122
4,6-dichloro-5-methoxy-2-methylsulfanylpyrimidine
CID 15003627
(10R)-6-chloro-4-methylsulfanyl-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 134265666
4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168876777
4-chloro-6-(fluoromethyl)-5-methyl-2-methylsulfanylpyrimidine
CID 91248195
6-chloro-5-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 71303951
(4-chloro-6-methyl-2-methylsulfanylpyrimidin-5-yl)methanol
CID 88942303
N-methyl-1-(2-methylsulfanyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)methanamine
CID 83871703

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine (CID 168954059) is 4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine is CSc1nc(Cl)c2c(n1)C(F)(F)OCC2.
What is the InChIKey of 4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine?
The InChIKey is IURXFDPOLVKZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2N2OS/c1-15-7-12-5-4(6(9)13-7)2-3-14-8(5,10)11/h2-3H2,1H3.
What are the key properties of 4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine?
4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine has a molecular weight of 252.67 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8,8-difluoro-2-methylsulfanyl-5,6-dihydropyrano[3,4-d]pyrimidine is sourced from PubChem (CID 168954059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).