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

C24H24N4O5 — CID 22180855

IUPAC5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(C3(c4ccccc4)OCCO3)oc2c1OC
InChIInChI=1S/C24H24N4O5/c1-29-18-11-14(10-15-13-27-23(26)28-22(15)25)17-12-19(33-20(17)21(18)30-2)24(31-8-9-32-24)16-6-4-3-5-7-16/h3-7,11-13H,8-10H2,1-2H3,(H4,25,26,27,28)
InChIKeyFFTVGYYJHPWQER-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.24
Rot. Bonds6

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

5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 22180855) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
PubChem CID22180855
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(C3(c4ccccc4)OCCO3)oc2c1OC
InChIInChI=1S/C24H24N4O5/c1-29-18-11-14(10-15-13-27-23(26)28-22(15)25)17-12-19(33-20(17)21(18)30-2)24(31-8-9-32-24)16-6-4-3-5-7-16/h3-7,11-13H,8-10H2,1-2H3,(H4,25,26,27,28)
InChIKeyFFTVGYYJHPWQER-UHFFFAOYSA-N
XLogP3.24
TPSA127.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde
CID 87951352
cyclopropyl-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methanol
CID 10292568
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
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
5-[[4,5-dimethoxy-2-(2-phenylpropyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 69180694
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-amino-3-methoxynaphthalen-1-yl)methyl]pyrimidine-2,4-diamine;2-methoxy-1-nitronaphthalene;dihydrochloride
CID 161456409
5-[(2-methylquinolin-4-yl)methyl]pyrimidine-2,4-diamine
CID 70525378
5-[(2-methylquinolin-4-yl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 70525377
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253

Frequently Asked Questions

What is the IUPAC name of 5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine (CID 22180855) is 5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)c2cc(C3(c4ccccc4)OCCO3)oc2c1OC.
What is the InChIKey of 5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is FFTVGYYJHPWQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-29-18-11-14(10-15-13-27-23(26)28-22(15)25)17-12-19(33-20(17)21(18)30-2)24(31-8-9-32-24)16-6-4-3-5-7-16/h3-7,11-13H,8-10H2,1-2H3,(H4,25,26,27,28).
What are the key properties of 5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 448.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22180855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).