5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine

C27H41N5O4S — CID 58483518

IUPAC5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3CCCOC)CC2)nc1
InChIInChI=1S/C27H41N5O4S/c1-4-22-19-28-27(29-20-22)31-11-9-25(10-12-31)36-26-8-7-23(18-24(26)6-5-17-35-2)21-30-13-15-32(16-14-30)37(3,33)34/h7-8,18-20,25H,4-6,9-17,21H2,1-3H3
InChIKeyHNVZKRHCQUPNEX-UHFFFAOYSA-N
MW531.72 g/mol
LogP2.74
Rot. Bonds11

About 5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine

5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine (PubChem CID 58483518) has the molecular formula C27H41N5O4S and a molecular weight of 531.72 g/mol. Its IUPAC name is 5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
PubChem CID58483518
Molecular FormulaC27H41N5O4S
Molecular Weight531.72 g/mol
Exact Mass531.29
IUPAC Name5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3CCCOC)CC2)nc1
InChIInChI=1S/C27H41N5O4S/c1-4-22-19-28-27(29-20-22)31-11-9-25(10-12-31)36-26-8-7-23(18-24(26)6-5-17-35-2)21-30-13-15-32(16-14-30)37(3,33)34/h7-8,18-20,25H,4-6,9-17,21H2,1-3H3
InChIKeyHNVZKRHCQUPNEX-UHFFFAOYSA-N
XLogP2.74
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-[4-[2-[(E)-3-methoxyprop-1-enyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine;5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine;methane
CID 162172647
N-[4-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-3-(3-methoxypropyl)phenyl]methyl]piperazin-1-yl]-N-methylhydroxylamine
CID 143877125
4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium
CID 173073824
2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine
CID 142716950
N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide
CID 91497236
5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
CID 66874331
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
4-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-N-methylpiperazin-1-amine
CID 143877131
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 46200061
1-[(2-methoxy-4-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 171690317

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine (CID 58483518) is 5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC(Oc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3CCCOC)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine?
The InChIKey is HNVZKRHCQUPNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O4S/c1-4-22-19-28-27(29-20-22)31-11-9-25(10-12-31)36-26-8-7-23(18-24(26)6-5-17-35-2)21-30-13-15-32(16-14-30)37(3,33)34/h7-8,18-20,25H,4-6,9-17,21H2,1-3H3.
What are the key properties of 5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine has a molecular weight of 531.72 g/mol, XLogP of 2.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 58483518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).