N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine

C28H25F4N3O3S — CID 44532673

IUPACN,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine
SMILESCC(C)Oc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(N(Cc2cccc(F)c2F)Cc2cccc(F)c2F)n1
InChIInChI=1S/C28H25F4N3O3S/c1-17(2)38-25-14-24(18-10-12-21(13-11-18)39(3,36)37)33-28(34-25)35(15-19-6-4-8-22(29)26(19)31)16-20-7-5-9-23(30)27(20)32/h4-14,17H,15-16H2,1-3H3
InChIKeyMLRKUENAFYCYSR-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.10
Rot. Bonds9

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

N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine (PubChem CID 44532673) has the molecular formula C28H25F4N3O3S and a molecular weight of 559.59 g/mol. Its IUPAC name is N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine.

Molecular Properties

Compound NameN,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine
PubChem CID44532673
Molecular FormulaC28H25F4N3O3S
Molecular Weight559.59 g/mol
Exact Mass559.16
IUPAC NameN,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine
SMILESCC(C)Oc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(N(Cc2cccc(F)c2F)Cc2cccc(F)c2F)n1
InChIInChI=1S/C28H25F4N3O3S/c1-17(2)38-25-14-24(18-10-12-21(13-11-18)39(3,36)37)33-28(34-25)35(15-19-6-4-8-22(29)26(19)31)16-20-7-5-9-23(30)27(20)32/h4-14,17H,15-16H2,1-3H3
InChIKeyMLRKUENAFYCYSR-UHFFFAOYSA-N
XLogP6.10
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine?
The IUPAC name of N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine (CID 44532673) is N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine.
What is the SMILES notation for N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine?
The canonical SMILES for N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine is CC(C)Oc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(N(Cc2cccc(F)c2F)Cc2cccc(F)c2F)n1.
What is the InChIKey of N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine?
The InChIKey is MLRKUENAFYCYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O3S/c1-17(2)38-25-14-24(18-10-12-21(13-11-18)39(3,36)37)33-28(34-25)35(15-19-6-4-8-22(29)26(19)31)16-20-7-5-9-23(30)27(20)32/h4-14,17H,15-16H2,1-3H3.
What are the key properties of N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine?
N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine has a molecular weight of 559.59 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine is sourced from PubChem (CID 44532673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).