3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol

C19H20N4O4S — CID 131994336

IUPAC3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
SMILESOCC(SO)c1cnc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc2c1
InChIInChI=1S/C19H20N4O4S/c24-11-16(28-26)13-9-15-17(20-10-13)19(23-4-6-27-7-5-23)22-18(21-15)12-2-1-3-14(25)8-12/h1-3,8-10,16,24-26H,4-7,11H2
InChIKeyQDFMLUGCKNBYMR-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.47
Rot. Bonds5

About 3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol

3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 131994336) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
PubChem CID131994336
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
SMILESOCC(SO)c1cnc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc2c1
InChIInChI=1S/C19H20N4O4S/c24-11-16(28-26)13-9-15-17(20-10-13)19(23-4-6-27-7-5-23)22-18(21-15)12-2-1-3-14(25)8-12/h1-3,8-10,16,24-26H,4-7,11H2
InChIKeyQDFMLUGCKNBYMR-UHFFFAOYSA-N
XLogP2.47
TPSA111.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(aminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 131994380
3-[7-(methoxyiminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 123269409
3-[7-[(cyclohexylamino)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol;3-[7-[(cyclopropylamino)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 159591396
[2-(3-methylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl]methanol
CID 118243130
3-[7-[[4-(fluoromethyl)triazol-1-yl]methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 90038220
3-(7-morpholin-4-yl-2H-triazolo[4,5-d]pyrimidin-5-yl)phenol
CID 173099726
3-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenol
CID 89120666
2-(4-morpholin-4-yl-2-phenylpyrido[3,2-d]pyrimidin-7-yl)acetaldehyde
CID 118243094
2-(3-methylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde
CID 118243122
2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde
CID 144572813
N-methyl-1-(4-morpholin-4-yl-2-phenylpyrido[3,2-d]pyrimidin-7-yl)methanamine
CID 118243086
3-[7-[(dimethylamino)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
CID 42632987

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol (CID 131994336) is 3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol is OCC(SO)c1cnc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc2c1.
What is the InChIKey of 3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is QDFMLUGCKNBYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c24-11-16(28-26)13-9-15-17(20-10-13)19(23-4-6-27-7-5-23)22-18(21-15)12-2-1-3-14(25)8-12/h1-3,8-10,16,24-26H,4-7,11H2.
What are the key properties of 3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol?
3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 400.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-hydroxy-1-hydroxysulfanylethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 131994336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).