2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one

C24H28N4O2S — CID 3088779

IUPAC2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one
SMILESCSc1nccc(=O)n1-c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N4O2S/c1-31-24-25-13-12-23(29)28(24)21-8-10-22(11-9-21)30-19-5-14-26-15-17-27(18-16-26)20-6-3-2-4-7-20/h2-4,6-13H,5,14-19H2,1H3
InChIKeyCNRJNQTUMNGQST-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.55
Rot. Bonds8

About 2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one

2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one (PubChem CID 3088779) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one
PubChem CID3088779
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one
SMILESCSc1nccc(=O)n1-c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N4O2S/c1-31-24-25-13-12-23(29)28(24)21-8-10-22(11-9-21)30-19-5-14-26-15-17-27(18-16-26)20-6-3-2-4-7-20/h2-4,6-13H,5,14-19H2,1H3
InChIKeyCNRJNQTUMNGQST-UHFFFAOYSA-N
XLogP3.55
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931176
N-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 3070138
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-quinolin-4-ylmethanone
CID 59250163
6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione
CID 10256309
1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol
CID 57169459
2-(4-methylphenoxy)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 42224572

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one (CID 3088779) is 2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one is CSc1nccc(=O)n1-c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one?
The InChIKey is CNRJNQTUMNGQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-31-24-25-13-12-23(29)28(24)21-8-10-22(11-9-21)30-19-5-14-26-15-17-27(18-16-26)20-6-3-2-4-7-20/h2-4,6-13H,5,14-19H2,1H3.
What are the key properties of 2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one?
2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one has a molecular weight of 436.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one is sourced from PubChem (CID 3088779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).