4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine

C20H26ClN5O3S — CID 122340171

IUPAC4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
SMILESCc1cc(N2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H26ClN5O3S/c1-16-13-19(23-20(22-16)25-9-11-29-12-10-25)24-5-7-26(8-6-24)30(27,28)15-17-3-2-4-18(21)14-17/h2-4,13-14H,5-12,15H2,1H3
InChIKeyKYPBGCOCLDDOTN-UHFFFAOYSA-N
MW451.98 g/mol
LogP1.93
Rot. Bonds5

About 4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine

4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine (PubChem CID 122340171) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is 4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
PubChem CID122340171
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
SMILESCc1cc(N2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H26ClN5O3S/c1-16-13-19(23-20(22-16)25-9-11-29-12-10-25)24-5-7-26(8-6-24)30(27,28)15-17-3-2-4-18(21)14-17/h2-4,13-14H,5-12,15H2,1H3
InChIKeyKYPBGCOCLDDOTN-UHFFFAOYSA-N
XLogP1.93
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122333660
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
N,N-dimethyl-4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-sulfonamide
CID 50947311
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946303
4-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 50947561
4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122339896
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333164
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339872
4-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 166601129
4-[4-methyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 50945868
1-[3-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 122340119

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine (CID 122340171) is 4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine is Cc1cc(N2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine?
The InChIKey is KYPBGCOCLDDOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-16-13-19(23-20(22-16)25-9-11-29-12-10-25)24-5-7-26(8-6-24)30(27,28)15-17-3-2-4-18(21)14-17/h2-4,13-14H,5-12,15H2,1H3.
What are the key properties of 4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine?
4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine has a molecular weight of 451.98 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine is sourced from PubChem (CID 122340171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).