N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C22H21N3O2 — CID 70978741

IUPACN-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCOc1cccc(CNc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1
InChIInChI=1S/C22H21N3O2/c1-14-13-27-21-8-7-17(10-19(14)21)20-11-22(25-15(2)24-20)23-12-16-5-4-6-18(9-16)26-3/h4-11,13H,12H2,1-3H3,(H,23,24,25)
InChIKeyLCDJEZRIDGBLKI-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.13
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 70978741) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID70978741
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCOc1cccc(CNc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1
InChIInChI=1S/C22H21N3O2/c1-14-13-27-21-8-7-17(10-19(14)21)20-11-22(25-15(2)24-20)23-12-16-5-4-6-18(9-16)26-3/h4-11,13H,12H2,1-3H3,(H,23,24,25)
InChIKeyLCDJEZRIDGBLKI-UHFFFAOYSA-N
XLogP5.13
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 70978741) is N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is COc1cccc(CNc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is LCDJEZRIDGBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14-13-27-21-8-7-17(10-19(14)21)20-11-22(25-15(2)24-20)23-12-16-5-4-6-18(9-16)26-3/h4-11,13H,12H2,1-3H3,(H,23,24,25).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 359.43 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 70978741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).