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

C20H20N4O3S — CID 10157584

IUPAC5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(Cc3ccsc3)oc2c1OC
InChIInChI=1S/C20H20N4O3S/c1-25-16-7-12(6-13-9-23-20(22)24-19(13)21)15-8-14(5-11-3-4-28-10-11)27-17(15)18(16)26-2/h3-4,7-10H,5-6H2,1-2H3,(H4,21,22,23,24)
InChIKeyBLMGWUCQCBJYQN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.65
Rot. Bonds6

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

5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 10157584) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
PubChem CID10157584
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(Cc3ccsc3)oc2c1OC
InChIInChI=1S/C20H20N4O3S/c1-25-16-7-12(6-13-9-23-20(22)24-19(13)21)15-8-14(5-11-3-4-28-10-11)27-17(15)18(16)26-2/h3-4,7-10H,5-6H2,1-2H3,(H4,21,22,23,24)
InChIKeyBLMGWUCQCBJYQN-UHFFFAOYSA-N
XLogP3.65
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
CID 10182389
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
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-1H-indol-2-yl] N-(methoxymethyl)carbamate
CID 68568794
4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenol
CID 19081616
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986

Frequently Asked Questions

What is the IUPAC name of 5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine (CID 10157584) is 5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3ccsc3)oc2c1OC.
What is the InChIKey of 5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is BLMGWUCQCBJYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-25-16-7-12(6-13-9-23-20(22)24-19(13)21)15-8-14(5-11-3-4-28-10-11)27-17(15)18(16)26-2/h3-4,7-10H,5-6H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 396.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6,7-dimethoxy-2-(thiophen-3-ylmethyl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10157584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).