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

C21H20N4O3 — CID 54329815

IUPAC5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(C(c2cc3ccccc3o2)c2cnc(N)nc2N)cc1OC
InChIInChI=1S/C21H20N4O3/c1-26-16-8-7-13(10-17(16)27-2)19(14-11-24-21(23)25-20(14)22)18-9-12-5-3-4-6-15(12)28-18/h3-11,19H,1-2H3,(H4,22,23,24,25)
InChIKeySXNSHJUPDFHYEL-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.58
Rot. Bonds5

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

5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 54329815) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID54329815
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(C(c2cc3ccccc3o2)c2cnc(N)nc2N)cc1OC
InChIInChI=1S/C21H20N4O3/c1-26-16-8-7-13(10-17(16)27-2)19(14-11-24-21(23)25-20(14)22)18-9-12-5-3-4-6-15(12)28-18/h3-11,19H,1-2H3,(H4,22,23,24,25)
InChIKeySXNSHJUPDFHYEL-UHFFFAOYSA-N
XLogP3.58
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 11097745
1-benzofuran-2-yl-(4-fluoro-3-methoxyphenyl)methanamine
CID 105043970
2-[bis(3,4-dimethoxyphenyl)methyl]naphthalene
CID 56601628
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-benzofuran-2-carboxamide
CID 90613307
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 9189772
4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-1-amine
CID 142739735
1-(1-benzofuran-2-yl)-1-(2-methoxy-5-methylphenyl)-N-methylmethanamine
CID 63089905
N-[1-(1-benzofuran-2-yl)ethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 42947496
1-benzofuran-2-yl-(5-chloro-2-methoxy-4-methylphenyl)methanamine
CID 67752088
[1-benzofuran-2-yl-(2-methoxy-3-pyridinyl)methyl]hydrazine
CID 105337763
1-(1-benzofuran-2-yl)-2-(3-bromo-4-methoxyphenyl)ethanamine
CID 63091845
5-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine
CID 516684

Frequently Asked Questions

What is the IUPAC name of 5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 54329815) is 5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1ccc(C(c2cc3ccccc3o2)c2cnc(N)nc2N)cc1OC.
What is the InChIKey of 5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is SXNSHJUPDFHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-26-16-8-7-13(10-17(16)27-2)19(14-11-24-21(23)25-20(14)22)18-9-12-5-3-4-6-15(12)28-18/h3-11,19H,1-2H3,(H4,22,23,24,25).
What are the key properties of 5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 376.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-benzofuran-2-yl-(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 54329815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).