7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine

C15H14F2N2O2S — CID 167207487

IUPAC7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine
SMILESCc1ccc(-c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)cc1
InChIInChI=1S/C15H14F2N2O2S/c1-9-3-5-10(6-4-9)12-11-7-8-15(16,17)13(11)19-14(18-12)22(2,20)21/h3-6H,7-8H2,1-2H3
InChIKeyCDQXWIKOAHPCJG-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.89
Rot. Bonds2

About 7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine

7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine (PubChem CID 167207487) has the molecular formula C15H14F2N2O2S and a molecular weight of 324.35 g/mol. Its IUPAC name is 7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine.

Molecular Properties

Compound Name7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine
PubChem CID167207487
Molecular FormulaC15H14F2N2O2S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Name7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine
SMILESCc1ccc(-c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)cc1
InChIInChI=1S/C15H14F2N2O2S/c1-9-3-5-10(6-4-9)12-11-7-8-15(16,17)13(11)19-14(18-12)22(2,20)21/h3-6H,7-8H2,1-2H3
InChIKeyCDQXWIKOAHPCJG-UHFFFAOYSA-N
XLogP2.89
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
methyl 2-[(1S,5R)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 164724876
(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2,2-difluoroethanamine
CID 165396065
(2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol
CID 167207618
(2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165397433
N-[5-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 165396185
(2S,3R)-1-[4-[4-(3-amino-1,1-dioxothietan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165395993
(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165396802
N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
CID 165397315
2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone
CID 168954060
(2S,3R)-1-[7,7-difluoro-4-[3-fluoro-4-methoxy-5-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165395981
methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate
CID 164544783

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine?
The IUPAC name of 7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine (CID 167207487) is 7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine.
What is the SMILES notation for 7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine?
The canonical SMILES for 7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine is Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)cc1.
What is the InChIKey of 7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine?
The InChIKey is CDQXWIKOAHPCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2S/c1-9-3-5-10(6-4-9)12-11-7-8-15(16,17)13(11)19-14(18-12)22(2,20)21/h3-6H,7-8H2,1-2H3.
What are the key properties of 7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine?
7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine has a molecular weight of 324.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine is sourced from PubChem (CID 167207487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).