4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C18H13ClF3N3O3S — CID 58626111

IUPAC4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H13ClF3N3O3S/c1-29(26,27)14-4-2-3-11(9-14)15-10-16(19)25-17(24-15)23-12-5-7-13(8-6-12)28-18(20,21)22/h2-10H,1H3,(H,23,24,25)
InChIKeyICWMRHQOKCKBOV-UHFFFAOYSA-N
MW443.83 g/mol
LogP4.84
Rot. Bonds5

About 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 58626111) has the molecular formula C18H13ClF3N3O3S and a molecular weight of 443.83 g/mol. Its IUPAC name is 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID58626111
Molecular FormulaC18H13ClF3N3O3S
Molecular Weight443.83 g/mol
Exact Mass443.03
IUPAC Name4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H13ClF3N3O3S/c1-29(26,27)14-4-2-3-11(9-14)15-10-16(19)25-17(24-15)23-12-5-7-13(8-6-12)28-18(20,21)22/h2-10H,1H3,(H,23,24,25)
InChIKeyICWMRHQOKCKBOV-UHFFFAOYSA-N
XLogP4.84
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 58626111) is 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is CS(=O)(=O)c1cccc(-c2cc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is ICWMRHQOKCKBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3S/c1-29(26,27)14-4-2-3-11(9-14)15-10-16(19)25-17(24-15)23-12-5-7-13(8-6-12)28-18(20,21)22/h2-10H,1H3,(H,23,24,25).
What are the key properties of 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 443.83 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58626111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).