N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine

C23H22BrN3O — CID 70977052

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
SMILESCCc1coc2ccc(-c3cc(N[C@@H](C)c4cccc(Br)c4)nc(C)n3)cc12
InChIInChI=1S/C23H22BrN3O/c1-4-16-13-28-22-9-8-18(11-20(16)22)21-12-23(27-15(3)26-21)25-14(2)17-6-5-7-19(24)10-17/h5-14H,4H2,1-3H3,(H,25,26,27)/t14-/m0/s1
InChIKeyXZACLHXIWIFXHZ-AWEZNQCLSA-N
MW436.35 g/mol
LogP6.70
Rot. Bonds5

About N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine

N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine (PubChem CID 70977052) has the molecular formula C23H22BrN3O and a molecular weight of 436.35 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
PubChem CID70977052
Molecular FormulaC23H22BrN3O
Molecular Weight436.35 g/mol
Exact Mass435.09
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
SMILESCCc1coc2ccc(-c3cc(N[C@@H](C)c4cccc(Br)c4)nc(C)n3)cc12
InChIInChI=1S/C23H22BrN3O/c1-4-16-13-28-22-9-8-18(11-20(16)22)21-12-23(27-15(3)26-21)25-14(2)17-6-5-7-19(24)10-17/h5-14H,4H2,1-3H3,(H,25,26,27)/t14-/m0/s1
InChIKeyXZACLHXIWIFXHZ-AWEZNQCLSA-N
XLogP6.70
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine (CID 70977052) is N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine is CCc1coc2ccc(-c3cc(N[C@@H](C)c4cccc(Br)c4)nc(C)n3)cc12.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The InChIKey is XZACLHXIWIFXHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22BrN3O/c1-4-16-13-28-22-9-8-18(11-20(16)22)21-12-23(27-15(3)26-21)25-14(2)17-6-5-7-19(24)10-17/h5-14H,4H2,1-3H3,(H,25,26,27)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine has a molecular weight of 436.35 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70977052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).