4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine

C21H21N3O3S — CID 1487587

IUPAC4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine
SMILESCc1ccc(S(=O)(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-16-7-9-18(10-8-16)28(25,26)20-15-19(24-11-13-27-14-12-24)22-21(23-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKeyPSAZTHHVWMHDLU-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.12
Rot. Bonds4

About 4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine

4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine (PubChem CID 1487587) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine
PubChem CID1487587
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine
SMILESCc1ccc(S(=O)(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-16-7-9-18(10-8-16)28(25,26)20-15-19(24-11-13-27-14-12-24)22-21(23-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKeyPSAZTHHVWMHDLU-UHFFFAOYSA-N
XLogP3.12
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(1-Methylsulfonylcyclopropyl)-2-phenylpyrimidin-4-yl]morpholine
CID 71584165
Methyl (6-morpholino-2-phenyl-4-pyrimidinyl)methyl sulfone
CID 1476679
2-(2-Chlorophenyl)-6-(4-morpholinyl)-4-pyrimidinyl methyl sulfide
CID 852304
2-(4-Chlorophenyl)-6-(4-morpholinyl)-4-pyrimidinyl isopropyl sulfide
CID 852308
2-(4-Chlorophenyl)-6-(4-morpholinyl)-4-pyrimidinyl ethyl sulfide
CID 852318
4-{6-[(4-Methylphenyl)sulfanyl]-2-phenyl-4-pyrimidinyl}morpholine
CID 1484653
4-{6-[(4-Chlorophenyl)sulfanyl]-2-phenyl-4-pyrimidinyl}morpholine
CID 1484728
Ethyl 6-(4-morpholinyl)-2-phenyl-4-pyrimidinyl sulfide
CID 4461938
N-benzyl-6-ethylsulfonyl-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 44456824
N-benzyl-6-ethylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 44456840
4-{4,6-Dimethyl-3-[(4-methylphenyl)sulfonyl]-2-pyridinyl}morpholine
CID 1487434
Isopropyl 6-(4-morpholinyl)-2-phenyl-4-pyrimidinyl sulfide
CID 852313

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine (CID 1487587) is 4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine is Cc1ccc(S(=O)(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine?
The InChIKey is PSAZTHHVWMHDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-16-7-9-18(10-8-16)28(25,26)20-15-19(24-11-13-27-14-12-24)22-21(23-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3.
What are the key properties of 4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine?
4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine has a molecular weight of 395.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-yl]morpholine is sourced from PubChem (CID 1487587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).