N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine

C18H20F3N3O3S — CID 22018315

IUPACN-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCN(c1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1)C1CCCCO1
InChIInChI=1S/C18H20F3N3O3S/c1-24(16-5-3-4-10-27-16)17-22-14(11-15(23-17)18(19,20)21)12-6-8-13(9-7-12)28(2,25)26/h6-9,11,16H,3-5,10H2,1-2H3
InChIKeySECZNKGOGQHKDM-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.53
Rot. Bonds4

About N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine

N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 22018315) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID22018315
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC NameN-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCN(c1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1)C1CCCCO1
InChIInChI=1S/C18H20F3N3O3S/c1-24(16-5-3-4-10-27-16)17-22-14(11-15(23-17)18(19,20)21)12-6-8-13(9-7-12)28(2,25)26/h6-9,11,16H,3-5,10H2,1-2H3
InChIKeySECZNKGOGQHKDM-UHFFFAOYSA-N
XLogP3.53
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 22018315) is N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine is CN(c1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1)C1CCCCO1.
What is the InChIKey of N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SECZNKGOGQHKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-24(16-5-3-4-10-27-16)17-22-14(11-15(23-17)18(19,20)21)12-6-8-13(9-7-12)28(2,25)26/h6-9,11,16H,3-5,10H2,1-2H3.
What are the key properties of N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 415.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 22018315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).