2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C25H25N3O3S — CID 78821284

IUPAC2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN(Cc2ccccc2O)CC2CCCO2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C25H25N3O3S/c29-21-11-5-4-9-18(21)13-28(14-19-10-6-12-31-19)15-22-26-24(30)23-20(16-32-25(23)27-22)17-7-2-1-3-8-17/h1-5,7-9,11,16,19,29H,6,10,12-15H2,(H,26,27,30)
InChIKeyAYQTYYUNQVBAGY-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.54
Rot. Bonds7

About 2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 78821284) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID78821284
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN(Cc2ccccc2O)CC2CCCO2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C25H25N3O3S/c29-21-11-5-4-9-18(21)13-28(14-19-10-6-12-31-19)15-22-26-24(30)23-20(16-32-25(23)27-22)17-7-2-1-3-8-17/h1-5,7-9,11,16,19,29H,6,10,12-15H2,(H,26,27,30)
InChIKeyAYQTYYUNQVBAGY-UHFFFAOYSA-N
XLogP4.54
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41213938
2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 30264144
2-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86911206
2-[[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784962
methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 60565135
2-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167768117
2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839493
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 33358561
N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 135587848
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110935929
2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31429885

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 78821284) is 2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN(Cc2ccccc2O)CC2CCCO2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AYQTYYUNQVBAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-21-11-5-4-9-18(21)13-28(14-19-10-6-12-31-19)15-22-26-24(30)23-20(16-32-25(23)27-22)17-7-2-1-3-8-17/h1-5,7-9,11,16,19,29H,6,10,12-15H2,(H,26,27,30).
What are the key properties of 2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 447.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78821284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).