N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine

C20H19F2N3O2S — CID 133325794

IUPACN-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(NC(c2cccc(S(C)(=O)=O)c2)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C20H19F2N3O2S/c1-12-9-13(2)24-20(23-12)25-19(15-7-8-17(21)18(22)11-15)14-5-4-6-16(10-14)28(3,26)27/h4-11,19H,1-3H3,(H,23,24,25)
InChIKeyYILOLKVIMAOJTI-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.98
Rot. Bonds5

About N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine

N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine (PubChem CID 133325794) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine
PubChem CID133325794
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC NameN-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(NC(c2cccc(S(C)(=O)=O)c2)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C20H19F2N3O2S/c1-12-9-13(2)24-20(23-12)25-19(15-7-8-17(21)18(22)11-15)14-5-4-6-16(10-14)28(3,26)27/h4-11,19H,1-3H3,(H,23,24,25)
InChIKeyYILOLKVIMAOJTI-UHFFFAOYSA-N
XLogP3.98
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline
CID 133341183
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine
CID 133325814
2-amino-N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]pentanamide
CID 119338392
6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 167862158
N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine
CID 133483660
4,6-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine
CID 94006047
N-methyl-1-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)methanamine
CID 115854901
6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 167956473
N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 133484644
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
6-[[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]amino]-N-methylpyridine-3-sulfonamide
CID 154839031
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 115852484

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine (CID 133325794) is N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine is Cc1cc(C)nc(NC(c2cccc(S(C)(=O)=O)c2)c2ccc(F)c(F)c2)n1.
What is the InChIKey of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine?
The InChIKey is YILOLKVIMAOJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-12-9-13(2)24-20(23-12)25-19(15-7-8-17(21)18(22)11-15)14-5-4-6-16(10-14)28(3,26)27/h4-11,19H,1-3H3,(H,23,24,25).
What are the key properties of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine?
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine has a molecular weight of 403.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 133325794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).