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

C21H21N3O3 — CID 24930019

IUPAC3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
SMILESCOc1cc(CN2CCc3nc(-c4ccccc4)ncc3C2)cc(O)c1O
InChIInChI=1S/C21H21N3O3/c1-27-19-10-14(9-18(25)20(19)26)12-24-8-7-17-16(13-24)11-22-21(23-17)15-5-3-2-4-6-15/h2-6,9-11,25-26H,7-8,12-13H2,1H3
InChIKeyORPAISMIXKTBOK-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.12
Rot. Bonds4

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

3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol (PubChem CID 24930019) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
PubChem CID24930019
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
SMILESCOc1cc(CN2CCc3nc(-c4ccccc4)ncc3C2)cc(O)c1O
InChIInChI=1S/C21H21N3O3/c1-27-19-10-14(9-18(25)20(19)26)12-24-8-7-17-16(13-24)11-22-21(23-17)15-5-3-2-4-6-15/h2-6,9-11,25-26H,7-8,12-13H2,1H3
InChIKeyORPAISMIXKTBOK-UHFFFAOYSA-N
XLogP3.12
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
CID 24930034
6-[(3,4-diethoxyphenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929977
2-phenyl-6-[(2-phenylpyrimidin-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912922
6-[(5-fluoro-3-pyridinyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917163
4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol
CID 24928959
2-methyl-6-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929641
7-[(4-methoxyphenyl)methyl]-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930303
6-[(2-fluoro-6-methoxyphenyl)methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929581
6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929767
6-[(2-ethoxyphenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929368
6-[(6-chloro-3-pyridinyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913048
2-(4-chlorophenyl)-6-[(4-methoxy-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913713

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol?
The IUPAC name of 3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol (CID 24930019) is 3-methoxy-5-[(2-phenyl-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-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol is COc1cc(CN2CCc3nc(-c4ccccc4)ncc3C2)cc(O)c1O.
What is the InChIKey of 3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol?
The InChIKey is ORPAISMIXKTBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-19-10-14(9-18(25)20(19)26)12-24-8-7-17-16(13-24)11-22-21(23-17)15-5-3-2-4-6-15/h2-6,9-11,25-26H,7-8,12-13H2,1H3.
What are the key properties of 3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol?
3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol has a molecular weight of 363.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 24930019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).