5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione

C19H16N6O4S — CID 91069918

IUPAC5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCOc1ccccc1-c1sc2c(/N=N/Cc3c[nH]c(=O)[nH]c3=O)ncnc2c1O
InChIInChI=1S/C19H16N6O4S/c1-2-29-12-6-4-3-5-11(12)15-14(26)13-16(30-15)17(22-9-21-13)25-23-8-10-7-20-19(28)24-18(10)27/h3-7,9,26H,2,8H2,1H3,(H2,20,24,27,28)/b25-23+
InChIKeyXYZCMAYCFHWBKB-WJTDDFOZSA-N
MW424.44 g/mol
LogP3.12
Rot. Bonds6

About 5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione

5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 91069918) has the molecular formula C19H16N6O4S and a molecular weight of 424.44 g/mol. Its IUPAC name is 5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID91069918
Molecular FormulaC19H16N6O4S
Molecular Weight424.44 g/mol
Exact Mass424.10
IUPAC Name5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCOc1ccccc1-c1sc2c(/N=N/Cc3c[nH]c(=O)[nH]c3=O)ncnc2c1O
InChIInChI=1S/C19H16N6O4S/c1-2-29-12-6-4-3-5-11(12)15-14(26)13-16(30-15)17(22-9-21-13)25-23-8-10-7-20-19(28)24-18(10)27/h3-7,9,26H,2,8H2,1H3,(H2,20,24,27,28)/b25-23+
InChIKeyXYZCMAYCFHWBKB-WJTDDFOZSA-N
XLogP3.12
TPSA145.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethoxyphenyl)-4-[(5-methylfuran-2-yl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol
CID 91065845
6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol
CID 91452811
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 11567741
6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 91503262
6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 90880383
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methyl-1H-imidazol-4-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 135520310
4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 73033895
6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 91112261
6-(2-ethoxyphenyl)-4-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 11711188
6-(2-ethoxyphenyl)-4-[2-(pyridin-3-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 72996873
2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol
CID 91489453
5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol
CID 91300419

Frequently Asked Questions

What is the IUPAC name of 5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione (CID 91069918) is 5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione is CCOc1ccccc1-c1sc2c(/N=N/Cc3c[nH]c(=O)[nH]c3=O)ncnc2c1O.
What is the InChIKey of 5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is XYZCMAYCFHWBKB-WJTDDFOZSA-N. The full InChI is InChI=1S/C19H16N6O4S/c1-2-29-12-6-4-3-5-11(12)15-14(26)13-16(30-15)17(22-9-21-13)25-23-8-10-7-20-19(28)24-18(10)27/h3-7,9,26H,2,8H2,1H3,(H2,20,24,27,28)/b25-23+.
What are the key properties of 5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione?
5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 424.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 91069918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).