4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol

C22H24N4O3 — CID 24928959

IUPAC4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)cc(OC)c1CN1CCc2nc(-c3ccc(N)cc3)ncc2C1
InChIInChI=1S/C22H24N4O3/c1-28-20-9-17(27)10-21(29-2)18(20)13-26-8-7-19-15(12-26)11-24-22(25-19)14-3-5-16(23)6-4-14/h3-6,9-11,27H,7-8,12-13,23H2,1-2H3
InChIKeyCMYMVCDTHNHBKA-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.01
Rot. Bonds5

About 4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol

4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol (PubChem CID 24928959) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol
PubChem CID24928959
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)cc(OC)c1CN1CCc2nc(-c3ccc(N)cc3)ncc2C1
InChIInChI=1S/C22H24N4O3/c1-28-20-9-17(27)10-21(29-2)18(20)13-26-8-7-19-15(12-26)11-24-22(25-19)14-3-5-16(23)6-4-14/h3-6,9-11,27H,7-8,12-13,23H2,1-2H3
InChIKeyCMYMVCDTHNHBKA-UHFFFAOYSA-N
XLogP3.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[(2,5-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928812
4-[6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24914613
2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol
CID 24928479
5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine
CID 24912891
4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24929274
3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
CID 24930019
4-[6-[(5-methyl-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24917699
4-[6-[(5-methyl-1,2-oxazol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24916062
4-[6-[(2,5-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928854
6-[(2,4,6-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 24928488
4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928413
4-[6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24912555

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol?
The IUPAC name of 4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol (CID 24928959) is 4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol?
The canonical SMILES for 4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol is COc1cc(O)cc(OC)c1CN1CCc2nc(-c3ccc(N)cc3)ncc2C1.
What is the InChIKey of 4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol?
The InChIKey is CMYMVCDTHNHBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-28-20-9-17(27)10-21(29-2)18(20)13-26-8-7-19-15(12-26)11-24-22(25-19)14-3-5-16(23)6-4-14/h3-6,9-11,27H,7-8,12-13,23H2,1-2H3.
What are the key properties of 4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol?
4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol has a molecular weight of 392.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 24928959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).