[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

C25H29N5O2S — CID 58716571

IUPAC[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(SCCCCO)cc3)n2)cc1)N1CCNCC1
InChIInChI=1S/C25H29N5O2S/c31-17-1-2-18-33-22-9-5-19(6-10-22)23-11-12-27-25(29-23)28-21-7-3-20(4-8-21)24(32)30-15-13-26-14-16-30/h3-12,26,31H,1-2,13-18H2,(H,27,28,29)
InChIKeyYEEVBUHAVSDGNM-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.80
Rot. Bonds9

About [4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (PubChem CID 58716571) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is [4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
PubChem CID58716571
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(SCCCCO)cc3)n2)cc1)N1CCNCC1
InChIInChI=1S/C25H29N5O2S/c31-17-1-2-18-33-22-9-5-19(6-10-22)23-11-12-27-25(29-23)28-21-7-3-20(4-8-21)24(32)30-15-13-26-14-16-30/h3-12,26,31H,1-2,13-18H2,(H,27,28,29)
InChIKeyYEEVBUHAVSDGNM-UHFFFAOYSA-N
XLogP3.80
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (CID 58716571) is [4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is O=C(c1ccc(Nc2nccc(-c3ccc(SCCCCO)cc3)n2)cc1)N1CCNCC1.
What is the InChIKey of [4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The InChIKey is YEEVBUHAVSDGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c31-17-1-2-18-33-22-9-5-19(6-10-22)23-11-12-27-25(29-23)28-21-7-3-20(4-8-21)24(32)30-15-13-26-14-16-30/h3-12,26,31H,1-2,13-18H2,(H,27,28,29).
What are the key properties of [4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone has a molecular weight of 463.61 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58716571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).