3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate

C88H99F6N9O13S3 — CID 161421589

IUPAC3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate
SMILESC.C.C.CC1CCCO1.COc1ncc(-c2cc(C)nc(S(=O)(=O)CCC(OCc3ccccc3F)c3ccccc3)n2)cc1F.COc1ncc(-c2cc(C)nc(SCCC(OCc3ccccc3F)c3ccccc3)n2)cc1F.Cc1cc(-c2c[nH]c(=O)c(F)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.O.O
InChIInChI=1S/C27H25F2N3O4S.C27H25F2N3O2S.C26H23F2N3O4S.C5H10O.3CH4.2H2O/c1-18-14-24(21-15-23(29)26(35-2)30-16-21)32-27(31-18)37(33,34)13-12-25(19-8-4-3-5-9-19)36-17-20-10-6-7-11-22(20)28;1-18-14-24(21-15-23(29)26(33-2)30-16-21)32-27(31-18)35-13-12-25(19-8-4-3-5-9-19)34-17-20-10-6-7-11-22(20)28;1-17-13-23(20-14-22(28)25(32)29-15-20)31-26(30-17)36(33,34)12-11-24(18-7-3-2-4-8-18)35-16-19-9-5-6-10-21(19)27;1-5-3-2-4-6-5;;;;;/h3-11,14-16,25H,12-13,17H2,1-2H3;3-11,14-16,25H,12-13,17H2,1-2H3;2-10,13-15,24H,11-12,16H2,1H3,(H,29,32);5H,2-4H2,1H3;3*1H4;2*1H2
InChIKeyNEIKSNIIXMRMOE-UHFFFAOYSA-N
MW1701.00 g/mol
LogP17.81
Rot. Bonds29

About 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate

3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate (PubChem CID 161421589) has the molecular formula C88H99F6N9O13S3 and a molecular weight of 1701.00 g/mol. Its IUPAC name is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate.

Molecular Properties

Compound Name3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate
PubChem CID161421589
Molecular FormulaC88H99F6N9O13S3
Molecular Weight1701.00 g/mol
Exact Mass1699.64
IUPAC Name3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate
SMILESC.C.C.CC1CCCO1.COc1ncc(-c2cc(C)nc(S(=O)(=O)CCC(OCc3ccccc3F)c3ccccc3)n2)cc1F.COc1ncc(-c2cc(C)nc(SCCC(OCc3ccccc3F)c3ccccc3)n2)cc1F.Cc1cc(-c2c[nH]c(=O)c(F)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.O.O
InChIInChI=1S/C27H25F2N3O4S.C27H25F2N3O2S.C26H23F2N3O4S.C5H10O.3CH4.2H2O/c1-18-14-24(21-15-23(29)26(35-2)30-16-21)32-27(31-18)37(33,34)13-12-25(19-8-4-3-5-9-19)36-17-20-10-6-7-11-22(20)28;1-18-14-24(21-15-23(29)26(33-2)30-16-21)32-27(31-18)35-13-12-25(19-8-4-3-5-9-19)34-17-20-10-6-7-11-22(20)28;1-17-13-23(20-14-22(28)25(32)29-15-20)31-26(30-17)36(33,34)12-11-24(18-7-3-2-4-8-18)35-16-19-9-5-6-10-21(19)27;1-5-3-2-4-6-5;;;;;/h3-11,14-16,25H,12-13,17H2,1-2H3;3-11,14-16,25H,12-13,17H2,1-2H3;2-10,13-15,24H,11-12,16H2,1H3,(H,29,32);5H,2-4H2,1H3;3*1H4;2*1H2
InChIKeyNEIKSNIIXMRMOE-UHFFFAOYSA-N
XLogP17.81
TPSA322.64 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.00
LogP ≤ 517.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one
CID 138620795
6-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 138651935
5-[2-[(Z)-ethylidene-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]-λ4-sulfanyl]-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one
CID 163725962
1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
CID 138651011
1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
CID 138651292
5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
CID 145445118
4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane
CID 158642716
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8731296
1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
CID 134202110
1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
CID 145445188
acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane
CID 171794666
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 834225

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate?
The IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate (CID 161421589) is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate.
What is the SMILES notation for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate?
The canonical SMILES for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate is C.C.C.CC1CCCO1.COc1ncc(-c2cc(C)nc(S(=O)(=O)CCC(OCc3ccccc3F)c3ccccc3)n2)cc1F.COc1ncc(-c2cc(C)nc(SCCC(OCc3ccccc3F)c3ccccc3)n2)cc1F.Cc1cc(-c2c[nH]c(=O)c(F)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.O.O.
What is the InChIKey of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate?
The InChIKey is NEIKSNIIXMRMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4S.C27H25F2N3O2S.C26H23F2N3O4S.C5H10O.3CH4.2H2O/c1-18-14-24(21-15-23(29)26(35-2)30-16-21)32-27(31-18)37(33,34)13-12-25(19-8-4-3-5-9-19)36-17-20-10-6-7-11-22(20)28;1-18-14-24(21-15-23(29)26(33-2)30-16-21)32-27(31-18)35-13-12-25(19-8-4-3-5-9-19)34-17-20-10-6-7-11-22(20)28;1-17-13-23(20-14-22(28)25(32)29-15-20)31-26(30-17)36(33,34)12-11-24(18-7-3-2-4-8-18)35-16-19-9-5-6-10-21(19)27;1-5-3-2-4-6-5;;;;;/h3-11,14-16,25H,12-13,17H2,1-2H3;3-11,14-16,25H,12-13,17H2,1-2H3;2-10,13-15,24H,11-12,16H2,1H3,(H,29,32);5H,2-4H2,1H3;3*1H4;2*1H2.
What are the key properties of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate?
3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate has a molecular weight of 1701.00 g/mol, XLogP of 17.81, 29 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate is sourced from PubChem (CID 161421589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).