5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine

C24H26N4O5 — CID 10182389

IUPAC5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cc2cc3c(Cc4cnc(N)nc4N)cc(OC)c(OC)c3o2)cc1OC
InChIInChI=1S/C24H26N4O5/c1-29-18-6-5-13(8-19(18)30-2)7-16-11-17-14(9-15-12-27-24(26)28-23(15)25)10-20(31-3)22(32-4)21(17)33-16/h5-6,8,10-12H,7,9H2,1-4H3,(H4,25,26,27,28)
InChIKeyXDTYTOYRQVGRPM-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.60
Rot. Bonds8

About 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine

5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 10182389) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
PubChem CID10182389
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cc2cc3c(Cc4cnc(N)nc4N)cc(OC)c(OC)c3o2)cc1OC
InChIInChI=1S/C24H26N4O5/c1-29-18-6-5-13(8-19(18)30-2)7-16-11-17-14(9-15-12-27-24(26)28-23(15)25)10-20(31-3)22(32-4)21(17)33-16/h5-6,8,10-12H,7,9H2,1-4H3,(H4,25,26,27,28)
InChIKeyXDTYTOYRQVGRPM-UHFFFAOYSA-N
XLogP3.60
TPSA127.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
CID 10157584
N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide
CID 10299411
cyclopropyl-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methanol
CID 10292568
5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
CID 22180855
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde
CID 87951352
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-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 11617559
5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 11403887
5-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 3078601
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
5-[[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 71650296
[3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate
CID 68568794

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine (CID 10182389) is 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine is COc1ccc(Cc2cc3c(Cc4cnc(N)nc4N)cc(OC)c(OC)c3o2)cc1OC.
What is the InChIKey of 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XDTYTOYRQVGRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-29-18-6-5-13(8-19(18)30-2)7-16-11-17-14(9-15-12-27-24(26)28-23(15)25)10-20(31-3)22(32-4)21(17)33-16/h5-6,8,10-12H,7,9H2,1-4H3,(H4,25,26,27,28).
What are the key properties of 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 450.50 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10182389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).