4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine

C22H22Cl2N4O3S — CID 93296722

IUPAC4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine
SMILESCc1ccc(Cl)c(Oc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)[C@H](C)C3)ncn2)c1
InChIInChI=1S/C22H22Cl2N4O3S/c1-15-3-8-19(24)20(11-15)31-22-12-21(25-14-26-22)27-9-10-28(16(2)13-27)32(29,30)18-6-4-17(23)5-7-18/h3-8,11-12,14,16H,9-10,13H2,1-2H3/t16-/m1/s1
InChIKeyAOJPHRSXWGPQKO-MRXNPFEDSA-N
MW493.42 g/mol
LogP4.78
Rot. Bonds5

About 4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine

4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine (PubChem CID 93296722) has the molecular formula C22H22Cl2N4O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is 4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine
PubChem CID93296722
Molecular FormulaC22H22Cl2N4O3S
Molecular Weight493.42 g/mol
Exact Mass492.08
IUPAC Name4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine
SMILESCc1ccc(Cl)c(Oc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)[C@H](C)C3)ncn2)c1
InChIInChI=1S/C22H22Cl2N4O3S/c1-15-3-8-19(24)20(11-15)31-22-12-21(25-14-26-22)27-9-10-28(16(2)13-27)32(29,30)18-6-4-17(23)5-7-18/h3-8,11-12,14,16H,9-10,13H2,1-2H3/t16-/m1/s1
InChIKeyAOJPHRSXWGPQKO-MRXNPFEDSA-N
XLogP4.78
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine (CID 93296722) is 4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine is Cc1ccc(Cl)c(Oc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)[C@H](C)C3)ncn2)c1.
What is the InChIKey of 4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine?
The InChIKey is AOJPHRSXWGPQKO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S/c1-15-3-8-19(24)20(11-15)31-22-12-21(25-14-26-22)27-9-10-28(16(2)13-27)32(29,30)18-6-4-17(23)5-7-18/h3-8,11-12,14,16H,9-10,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine?
4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine has a molecular weight of 493.42 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 93296722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).