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

C16H18F3N3O2S — CID 45268661

IUPACN-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC(C)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O2S/c1-4-10(2)20-15-21-13(9-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(3,23)24/h5-10H,4H2,1-3H3,(H,20,21,22)
InChIKeyBHAFHAMADYHYPJ-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.78
Rot. Bonds5

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

N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 45268661) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID45268661
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC NameN-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC(C)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O2S/c1-4-10(2)20-15-21-13(9-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(3,23)24/h5-10H,4H2,1-3H3,(H,20,21,22)
InChIKeyBHAFHAMADYHYPJ-UHFFFAOYSA-N
XLogP3.78
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 45268661) is N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is CCC(C)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BHAFHAMADYHYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-4-10(2)20-15-21-13(9-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(3,23)24/h5-10H,4H2,1-3H3,(H,20,21,22).
What are the key properties of N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 373.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 45268661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).