2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde

C22H20N4O4 — CID 87951352

IUPAC2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(-c3ccccc3C=O)oc2c1OC
InChIInChI=1S/C22H20N4O4/c1-28-18-8-13(7-14-10-25-22(24)26-21(14)23)16-9-17(30-19(16)20(18)29-2)15-6-4-3-5-12(15)11-27/h3-6,8-11H,7H2,1-2H3,(H4,23,24,25,26)
InChIKeyCKDJTTKYZRFWKK-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.47
Rot. Bonds6

About 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde

2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde (PubChem CID 87951352) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde
PubChem CID87951352
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(-c3ccccc3C=O)oc2c1OC
InChIInChI=1S/C22H20N4O4/c1-28-18-8-13(7-14-10-25-22(24)26-21(14)23)16-9-17(30-19(16)20(18)29-2)15-6-4-3-5-12(15)11-27/h3-6,8-11H,7H2,1-2H3,(H4,23,24,25,26)
InChIKeyCKDJTTKYZRFWKK-UHFFFAOYSA-N
XLogP3.47
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
CID 22180855
5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
CID 10182389
5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
CID 10157584
cyclopropyl-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methanol
CID 10292568
N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide
CID 10299411
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide
CID 87845045
3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N,N-dimethyl-1H-indole-2-carboxamide
CID 11226132
5-[[4,5-dimethoxy-2-(2-phenylpropyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 69180694
5-[(4-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride
CID 161456409
4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenol
CID 19081616
[4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]methanol
CID 19081535

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde?
The IUPAC name of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde (CID 87951352) is 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde.
What is the SMILES notation for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde?
The canonical SMILES for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde is COc1cc(Cc2cnc(N)nc2N)c2cc(-c3ccccc3C=O)oc2c1OC.
What is the InChIKey of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde?
The InChIKey is CKDJTTKYZRFWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-28-18-8-13(7-14-10-25-22(24)26-21(14)23)16-9-17(30-19(16)20(18)29-2)15-6-4-3-5-12(15)11-27/h3-6,8-11H,7H2,1-2H3,(H4,23,24,25,26).
What are the key properties of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde?
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde has a molecular weight of 404.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde is sourced from PubChem (CID 87951352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).