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

C22H21N3O — CID 70976885

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2ccccc2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C22H21N3O/c1-14-13-26-21-10-9-18(11-19(14)21)20-12-22(25-16(3)24-20)23-15(2)17-7-5-4-6-8-17/h4-13,15H,1-3H3,(H,23,24,25)/t15-/m0/s1
InChIKeyHEGKJWFPQXQZPR-HNNXBMFYSA-N
MW343.43 g/mol
LogP5.68
Rot. Bonds4

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine (PubChem CID 70976885) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
PubChem CID70976885
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2ccccc2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C22H21N3O/c1-14-13-26-21-10-9-18(11-19(14)21)20-12-22(25-16(3)24-20)23-15(2)17-7-5-4-6-8-17/h4-13,15H,1-3H3,(H,23,24,25)/t15-/m0/s1
InChIKeyHEGKJWFPQXQZPR-HNNXBMFYSA-N
XLogP5.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.68
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-phenylethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine (CID 70976885) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2ccccc2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
The InChIKey is HEGKJWFPQXQZPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-14-13-26-21-10-9-18(11-19(14)21)20-12-22(25-16(3)24-20)23-15(2)17-7-5-4-6-8-17/h4-13,15H,1-3H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine has a molecular weight of 343.43 g/mol, XLogP of 5.68, 4 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-phenylethyl]pyrimidin-4-amine is sourced from PubChem (CID 70976885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).