5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine

C22H31N5OS — CID 45246704

IUPAC5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
SMILESCOc1ccc(N2CCN(C3CCCN(Cc4cnc(SC)nc4)C3)CC2)cc1
InChIInChI=1S/C22H31N5OS/c1-28-21-7-5-19(6-8-21)26-10-12-27(13-11-26)20-4-3-9-25(17-20)16-18-14-23-22(29-2)24-15-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3
InChIKeyYSWUDPQMVBVRPG-UHFFFAOYSA-N
MW413.59 g/mol
LogP2.99
Rot. Bonds6

About 5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine

5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine (PubChem CID 45246704) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
PubChem CID45246704
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
SMILESCOc1ccc(N2CCN(C3CCCN(Cc4cnc(SC)nc4)C3)CC2)cc1
InChIInChI=1S/C22H31N5OS/c1-28-21-7-5-19(6-8-21)26-10-12-27(13-11-26)20-4-3-9-25(17-20)16-18-14-23-22(29-2)24-15-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3
InChIKeyYSWUDPQMVBVRPG-UHFFFAOYSA-N
XLogP2.99
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 28824109
1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45223114
1-(4-methoxyphenyl)-4-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 30674071
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45236118
1-[1-(3-cyclopentylpropyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45233236
1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-enyl)piperidin-3-yl]piperazine
CID 56905190
3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol
CID 29028751
1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 30723452
1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 29253860
2-(azepan-1-yl)-1-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42518071
2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 95714702
(8aR)-2-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 99933028

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine (CID 45246704) is 5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine is COc1ccc(N2CCN(C3CCCN(Cc4cnc(SC)nc4)C3)CC2)cc1.
What is the InChIKey of 5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine?
The InChIKey is YSWUDPQMVBVRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-28-21-7-5-19(6-8-21)26-10-12-27(13-11-26)20-4-3-9-25(17-20)16-18-14-23-22(29-2)24-15-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3.
What are the key properties of 5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine?
5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine has a molecular weight of 413.59 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 45246704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).