3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol

C19H19N3O3S — CID 24930034

IUPAC3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
SMILESCOc1cc(CN2CCc3nc(-c4cccs4)ncc3C2)cc(O)c1O
InChIInChI=1S/C19H19N3O3S/c1-25-16-8-12(7-15(23)18(16)24)10-22-5-4-14-13(11-22)9-20-19(21-14)17-3-2-6-26-17/h2-3,6-9,23-24H,4-5,10-11H2,1H3
InChIKeyIMFRYFXRDXFZLU-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.18
Rot. Bonds4

About 3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol

3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol (PubChem CID 24930034) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
PubChem CID24930034
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
SMILESCOc1cc(CN2CCc3nc(-c4cccs4)ncc3C2)cc(O)c1O
InChIInChI=1S/C19H19N3O3S/c1-25-16-8-12(7-15(23)18(16)24)10-22-5-4-14-13(11-22)9-20-19(21-14)17-3-2-6-26-17/h2-3,6-9,23-24H,4-5,10-11H2,1H3
InChIKeyIMFRYFXRDXFZLU-UHFFFAOYSA-N
XLogP3.18
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
CID 24930019
6-[(1-methylpyrazol-4-yl)methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910942
6-[(5-methoxy-1-methylindol-3-yl)methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911551
6-[(1-benzylpyrazol-4-yl)methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912223
6-[(2,4-dimethylphenyl)methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928690
6-(1H-imidazol-2-ylmethyl)-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908677
6-[(5-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908845
[5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methanol
CID 24908656
6-(quinoxalin-2-ylmethyl)-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910732
2-thiophen-2-yl-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917262
6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914491
6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929572

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol?
The IUPAC name of 3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol (CID 24930034) is 3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol is COc1cc(CN2CCc3nc(-c4cccs4)ncc3C2)cc(O)c1O.
What is the InChIKey of 3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol?
The InChIKey is IMFRYFXRDXFZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-25-16-8-12(7-15(23)18(16)24)10-22-5-4-14-13(11-22)9-20-19(21-14)17-3-2-6-26-17/h2-3,6-9,23-24H,4-5,10-11H2,1H3.
What are the key properties of 3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol?
3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol has a molecular weight of 369.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 24930034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).