5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine

C23H33N5O2S — CID 66874331

IUPAC5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ccc(CN4CCN(S(C)=O)CC4)cc3)CC2)nc1
InChIInChI=1S/C23H33N5O2S/c1-3-19-16-24-23(25-17-19)27-10-8-22(9-11-27)30-21-6-4-20(5-7-21)18-26-12-14-28(15-13-26)31(2)29/h4-7,16-17,22H,3,8-15,18H2,1-2H3
InChIKeyBPOINBYRMJYFQA-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.50
Rot. Bonds7

About 5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine

5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine (PubChem CID 66874331) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
PubChem CID66874331
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ccc(CN4CCN(S(C)=O)CC4)cc3)CC2)nc1
InChIInChI=1S/C23H33N5O2S/c1-3-19-16-24-23(25-17-19)27-10-8-22(9-11-27)30-21-6-4-20(5-7-21)18-26-12-14-28(15-13-26)31(2)29/h4-7,16-17,22H,3,8-15,18H2,1-2H3
InChIKeyBPOINBYRMJYFQA-UHFFFAOYSA-N
XLogP2.50
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Thonzylamine
CID 5457
Thonzonium
CID 5456
Thonzylamine Hydrochloride
CID 6136
Thonzonium Bromide
CID 11102
Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
Pyrimidine, 5-hexyl-2-[4-(pentyloxy)phenyl]-
CID 12238609
Pyrimidine, 2-[4-(heptyloxy)phenyl]-5-hexyl-
CID 12238611
2-[4-(3-Ethoxy-4-methoxybenzyl)-1-piperazinyl]pyrimidine
CID 1206031
5-Propyl-2-[4-[5-(4-propylsulfonylpiperazin-1-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
CID 54589190
5-propyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
CID 68211526
5-Propyl-2-[4-[5-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyrimidine
CID 71287378
2-Amino-N-(4-isopropoxybenzyl)-5-pyrimidinesulfonamide
CID 16031287

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine (CID 66874331) is 5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC(Oc3ccc(CN4CCN(S(C)=O)CC4)cc3)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine?
The InChIKey is BPOINBYRMJYFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-3-19-16-24-23(25-17-19)27-10-8-22(9-11-27)30-21-6-4-20(5-7-21)18-26-12-14-28(15-13-26)31(2)29/h4-7,16-17,22H,3,8-15,18H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine has a molecular weight of 443.62 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 66874331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).