6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione

C22H25N5O2S2 — CID 90971071

IUPAC6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione
SMILESOC1CCCN(c2cccc(OCNc3cccc(Nc4cc(=S)[nH]c(=S)[nH]4)c3)c2)C1
InChIInChI=1S/C22H25N5O2S2/c28-18-7-3-9-27(13-18)17-6-2-8-19(11-17)29-14-23-15-4-1-5-16(10-15)24-20-12-21(30)26-22(31)25-20/h1-2,4-6,8,10-12,18,23,28H,3,7,9,13-14H2,(H3,24,25,26,30,31)
InChIKeyBUQLBCKWXWHGPD-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.95
Rot. Bonds7

About 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione

6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione (PubChem CID 90971071) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione.

Molecular Properties

Compound Name6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione
PubChem CID90971071
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione
SMILESOC1CCCN(c2cccc(OCNc3cccc(Nc4cc(=S)[nH]c(=S)[nH]4)c3)c2)C1
InChIInChI=1S/C22H25N5O2S2/c28-18-7-3-9-27(13-18)17-6-2-8-19(11-17)29-14-23-15-4-1-5-16(10-15)24-20-12-21(30)26-22(31)25-20/h1-2,4-6,8,10-12,18,23,28H,3,7,9,13-14H2,(H3,24,25,26,30,31)
InChIKeyBUQLBCKWXWHGPD-UHFFFAOYSA-N
XLogP4.95
TPSA88.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 58697461
CID 58697461
1-[3-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 58973484
ethane;1-(3-fluorophenyl)piperidin-3-ol
CID 171539689
1-(3,4-dichlorophenyl)piperidin-3-ol
CID 117012806
1-(4-ethoxyphenyl)piperidin-3-ol
CID 117012789
1-(3-nitrophenyl)piperidin-3-ol
CID 60981138
(3R)-1-[4-(hydroxyamino)phenyl]piperidin-3-ol
CID 174597326
(3S)-1-[4-(hydroxyamino)phenyl]piperidin-3-ol
CID 175262082
(3S)-N-(4-hydroxycyclohexyl)-1-(3-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 11668666
1-(4-amino-3-methylphenyl)piperidin-3-ol
CID 43502899
3-hydroxy-N-[3-(2-phenylethoxy)phenyl]piperidine-1-carboxamide
CID 110896856
3-hydroxy-N-(3-propoxyphenyl)piperidine-1-carboxamide
CID 47202480

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione?
The IUPAC name of 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione (CID 90971071) is 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione.
What is the SMILES notation for 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione?
The canonical SMILES for 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione is OC1CCCN(c2cccc(OCNc3cccc(Nc4cc(=S)[nH]c(=S)[nH]4)c3)c2)C1.
What is the InChIKey of 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione?
The InChIKey is BUQLBCKWXWHGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c28-18-7-3-9-27(13-18)17-6-2-8-19(11-17)29-14-23-15-4-1-5-16(10-15)24-20-12-21(30)26-22(31)25-20/h1-2,4-6,8,10-12,18,23,28H,3,7,9,13-14H2,(H3,24,25,26,30,31).
What are the key properties of 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione?
6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione has a molecular weight of 455.61 g/mol, XLogP of 4.95, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione is sourced from PubChem (CID 90971071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).