1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one

C20H23N5O2 — CID 72897452

IUPAC1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCn2cc(-c3ccc4c(c3)CC(C)(C)O4)nn2)c(=O)n1
InChIInChI=1S/C20H23N5O2/c1-13-9-14(2)25(19(26)21-13)8-7-24-12-17(22-23-24)15-5-6-18-16(10-15)11-20(3,4)27-18/h5-6,9-10,12H,7-8,11H2,1-4H3
InChIKeyIQBRBGPDVURYBA-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.53
Rot. Bonds4

About 1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one

1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 72897452) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID72897452
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCn2cc(-c3ccc4c(c3)CC(C)(C)O4)nn2)c(=O)n1
InChIInChI=1S/C20H23N5O2/c1-13-9-14(2)25(19(26)21-13)8-7-24-12-17(22-23-24)15-5-6-18-16(10-15)11-20(3,4)27-18/h5-6,9-10,12H,7-8,11H2,1-4H3
InChIKeyIQBRBGPDVURYBA-UHFFFAOYSA-N
XLogP2.53
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one (CID 72897452) is 1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCn2cc(-c3ccc4c(c3)CC(C)(C)O4)nn2)c(=O)n1.
What is the InChIKey of 1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is IQBRBGPDVURYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13-9-14(2)25(19(26)21-13)8-7-24-12-17(22-23-24)15-5-6-18-16(10-15)11-20(3,4)27-18/h5-6,9-10,12H,7-8,11H2,1-4H3.
What are the key properties of 1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 365.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]ethyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 72897452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).