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

C24H22N6O — CID 127037502

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-n3nccn3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C24H22N6O/c1-15-14-31-23-8-7-19(12-21(15)23)22-13-24(29-17(3)28-22)27-16(2)18-5-4-6-20(11-18)30-25-9-10-26-30/h4-14,16H,1-3H3,(H,27,28,29)/t16-/m0/s1
InChIKeyGYUUJMFOZVQZKV-INIZCTEOSA-N
MW410.48 g/mol
LogP5.26
Rot. Bonds5

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 127037502) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID127037502
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-n3nccn3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C24H22N6O/c1-15-14-31-23-8-7-19(12-21(15)23)22-13-24(29-17(3)28-22)27-16(2)18-5-4-6-20(11-18)30-25-9-10-26-30/h4-14,16H,1-3H3,(H,27,28,29)/t16-/m0/s1
InChIKeyGYUUJMFOZVQZKV-INIZCTEOSA-N
XLogP5.26
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine (CID 127037502) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-n3nccn3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is GYUUJMFOZVQZKV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N6O/c1-15-14-31-23-8-7-19(12-21(15)23)22-13-24(29-17(3)28-22)27-16(2)18-5-4-6-20(11-18)30-25-9-10-26-30/h4-14,16H,1-3H3,(H,27,28,29)/t16-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 410.48 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(triazol-2-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127037502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).