3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol

C18H17N3O3S — CID 70671465

IUPAC3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol
SMILESCc1nc(N)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1cccc(O)c1
InChIInChI=1S/C18H17N3O3S/c1-11-16(13-4-3-5-14(22)10-13)17(21-18(19)20-11)12-6-8-15(9-7-12)25(2,23)24/h3-10,22H,1-2H3,(H2,19,20,21)
InChIKeyJGSGEGUFGXDHEX-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.81
Rot. Bonds3

About 3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol

3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol (PubChem CID 70671465) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol
PubChem CID70671465
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol
SMILESCc1nc(N)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1cccc(O)c1
InChIInChI=1S/C18H17N3O3S/c1-11-16(13-4-3-5-14(22)10-13)17(21-18(19)20-11)12-6-8-15(9-7-12)25(2,23)24/h3-10,22H,1-2H3,(H2,19,20,21)
InChIKeyJGSGEGUFGXDHEX-UHFFFAOYSA-N
XLogP2.81
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol?
The IUPAC name of 3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol (CID 70671465) is 3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol.
What is the SMILES notation for 3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol?
The canonical SMILES for 3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol is Cc1nc(N)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1cccc(O)c1.
What is the InChIKey of 3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol?
The InChIKey is JGSGEGUFGXDHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-16(13-4-3-5-14(22)10-13)17(21-18(19)20-11)12-6-8-15(9-7-12)25(2,23)24/h3-10,22H,1-2H3,(H2,19,20,21).
What are the key properties of 3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol?
3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol has a molecular weight of 355.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol is sourced from PubChem (CID 70671465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).