4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine

C21H29N5O3S — CID 122333660

IUPAC4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
SMILESCc1cccc(CS(=O)(=O)N2CCN(c3nc(C)cc(N4CCOCC4)n3)CC2)c1
InChIInChI=1S/C21H29N5O3S/c1-17-4-3-5-19(14-17)16-30(27,28)26-8-6-25(7-9-26)21-22-18(2)15-20(23-21)24-10-12-29-13-11-24/h3-5,14-15H,6-13,16H2,1-2H3
InChIKeyXISXGYSHJVVXQE-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.58
Rot. Bonds5

About 4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine

4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine (PubChem CID 122333660) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
PubChem CID122333660
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
SMILESCc1cccc(CS(=O)(=O)N2CCN(c3nc(C)cc(N4CCOCC4)n3)CC2)c1
InChIInChI=1S/C21H29N5O3S/c1-17-4-3-5-19(14-17)16-30(27,28)26-8-6-25(7-9-26)21-22-18(2)15-20(23-21)24-10-12-29-13-11-24/h3-5,14-15H,6-13,16H2,1-2H3
InChIKeyXISXGYSHJVVXQE-UHFFFAOYSA-N
XLogP1.58
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 122340171
4-[2-(4-ethylsulfonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]morpholine
CID 27656202
4-[4-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 50947472
4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122339896
4-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 44826823
N,N-dimethyl-4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-sulfonamide
CID 50947311
4-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 50947561
1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335072
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333164
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339872
4-[4-methyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 50945868

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine (CID 122333660) is 4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine is Cc1cccc(CS(=O)(=O)N2CCN(c3nc(C)cc(N4CCOCC4)n3)CC2)c1.
What is the InChIKey of 4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine?
The InChIKey is XISXGYSHJVVXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-17-4-3-5-19(14-17)16-30(27,28)26-8-6-25(7-9-26)21-22-18(2)15-20(23-21)24-10-12-29-13-11-24/h3-5,14-15H,6-13,16H2,1-2H3.
What are the key properties of 4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine?
4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine has a molecular weight of 431.56 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 122333660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).