5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine

C24H27Cl2N5O3S — CID 175112961

IUPAC5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine
SMILESCc1cc(Oc2cnc(N3CCN(CCCS(C)(=O)=O)CC3)nc2)nc(-c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C24H27Cl2N5O3S/c1-17-10-22(18-12-19(25)14-20(26)13-18)29-23(11-17)34-21-15-27-24(28-16-21)31-7-5-30(6-8-31)4-3-9-35(2,32)33/h10-16H,3-9H2,1-2H3
InChIKeySWUVDTGEBHGPDW-UHFFFAOYSA-N
MW536.49 g/mol
LogP4.50
Rot. Bonds8

About 5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine

5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine (PubChem CID 175112961) has the molecular formula C24H27Cl2N5O3S and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine
PubChem CID175112961
Molecular FormulaC24H27Cl2N5O3S
Molecular Weight536.49 g/mol
Exact Mass535.12
IUPAC Name5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine
SMILESCc1cc(Oc2cnc(N3CCN(CCCS(C)(=O)=O)CC3)nc2)nc(-c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C24H27Cl2N5O3S/c1-17-10-22(18-12-19(25)14-20(26)13-18)29-23(11-17)34-21-15-27-24(28-16-21)31-7-5-30(6-8-31)4-3-9-35(2,32)33/h10-16H,3-9H2,1-2H3
InChIKeySWUVDTGEBHGPDW-UHFFFAOYSA-N
XLogP4.50
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine (CID 175112961) is 5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine is Cc1cc(Oc2cnc(N3CCN(CCCS(C)(=O)=O)CC3)nc2)nc(-c2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine?
The InChIKey is SWUVDTGEBHGPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O3S/c1-17-10-22(18-12-19(25)14-20(26)13-18)29-23(11-17)34-21-15-27-24(28-16-21)31-7-5-30(6-8-31)4-3-9-35(2,32)33/h10-16H,3-9H2,1-2H3.
What are the key properties of 5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine?
5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine has a molecular weight of 536.49 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 175112961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).