6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine

C16H16ClN3O — CID 114734742

IUPAC6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
SMILESCc1c(N)nc(C(C)C)nc1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H16ClN3O/c1-8(2)16-19-14(9(3)15(18)20-16)13-7-10-6-11(17)4-5-12(10)21-13/h4-8H,1-3H3,(H2,18,19,20)
InChIKeyGPDZZEFUOSFFRT-UHFFFAOYSA-N
MW301.78 g/mol
LogP4.56
Rot. Bonds2

About 6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine

6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine (PubChem CID 114734742) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
PubChem CID114734742
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
SMILESCc1c(N)nc(C(C)C)nc1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H16ClN3O/c1-8(2)16-19-14(9(3)15(18)20-16)13-7-10-6-11(17)4-5-12(10)21-13/h4-8H,1-3H3,(H2,18,19,20)
InChIKeyGPDZZEFUOSFFRT-UHFFFAOYSA-N
XLogP4.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine (CID 114734742) is 6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine is Cc1c(N)nc(C(C)C)nc1-c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is GPDZZEFUOSFFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-8(2)16-19-14(9(3)15(18)20-16)13-7-10-6-11(17)4-5-12(10)21-13/h4-8H,1-3H3,(H2,18,19,20).
What are the key properties of 6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine?
6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 301.78 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1-benzofuran-2-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 114734742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).