1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one

C35H34F2N4O4S — CID 138651347

IUPAC1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3cccc(N(C)C)c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C35H34F2N4O4S/c1-24-18-32(28-20-31(37)34(42)41(22-28)21-25-10-9-14-29(19-25)40(2)3)39-35(38-24)46(43,44)17-16-33(26-11-5-4-6-12-26)45-23-27-13-7-8-15-30(27)36/h4-15,18-20,22,33H,16-17,21,23H2,1-3H3
InChIKeyGYNAEQHUCWKPBB-UHFFFAOYSA-N
MW644.74 g/mol
LogP6.13
Rot. Bonds12

About 1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one

1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one (PubChem CID 138651347) has the molecular formula C35H34F2N4O4S and a molecular weight of 644.74 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one
PubChem CID138651347
Molecular FormulaC35H34F2N4O4S
Molecular Weight644.74 g/mol
Exact Mass644.23
IUPAC Name1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3cccc(N(C)C)c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C35H34F2N4O4S/c1-24-18-32(28-20-31(37)34(42)41(22-28)21-25-10-9-14-29(19-25)40(2)3)39-35(38-24)46(43,44)17-16-33(26-11-5-4-6-12-26)45-23-27-13-7-8-15-30(27)36/h4-15,18-20,22,33H,16-17,21,23H2,1-3H3
InChIKeyGYNAEQHUCWKPBB-UHFFFAOYSA-N
XLogP6.13
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one (CID 138651347) is 1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3cccc(N(C)C)c3)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.
What is the InChIKey of 1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?
The InChIKey is GYNAEQHUCWKPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O4S/c1-24-18-32(28-20-31(37)34(42)41(22-28)21-25-10-9-14-29(19-25)40(2)3)39-35(38-24)46(43,44)17-16-33(26-11-5-4-6-12-26)45-23-27-13-7-8-15-30(27)36/h4-15,18-20,22,33H,16-17,21,23H2,1-3H3.
What are the key properties of 1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?
1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one has a molecular weight of 644.74 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)phenyl]methyl]-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 138651347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).