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

C28H25N3O — CID 127024615

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccccc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C28H25N3O/c1-18-17-32-27-13-12-24(15-25(18)27)26-16-28(31-20(3)30-26)29-19(2)22-10-7-11-23(14-22)21-8-5-4-6-9-21/h4-17,19H,1-3H3,(H,29,30,31)/t19-/m0/s1
InChIKeyAKJSJAUOTQALPS-IBGZPJMESA-N
MW419.53 g/mol
LogP7.35
Rot. Bonds5

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 127024615) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
PubChem CID127024615
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccccc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C28H25N3O/c1-18-17-32-27-13-12-24(15-25(18)27)26-16-28(31-20(3)30-26)29-19(2)22-10-7-11-23(14-22)21-8-5-4-6-9-21/h4-17,19H,1-3H3,(H,29,30,31)/t19-/m0/s1
InChIKeyAKJSJAUOTQALPS-IBGZPJMESA-N
XLogP7.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine (CID 127024615) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccccc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is AKJSJAUOTQALPS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25N3O/c1-18-17-32-27-13-12-24(15-25(18)27)26-16-28(31-20(3)30-26)29-19(2)22-10-7-11-23(14-22)21-8-5-4-6-9-21/h4-17,19H,1-3H3,(H,29,30,31)/t19-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 419.53 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127024615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).