5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine

C12H10BrN3O — CID 100669403

IUPAC5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine
SMILESBrc1cncnc1Nc1ccc2c(c1)COC2
InChIInChI=1S/C12H10BrN3O/c13-11-4-14-7-15-12(11)16-10-2-1-8-5-17-6-9(8)3-10/h1-4,7H,5-6H2,(H,14,15,16)
InChIKeyWHNRIHQDJBCNDM-UHFFFAOYSA-N
MW292.14 g/mol
LogP3.01
Rot. Bonds2

About 5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine

5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 100669403) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID100669403
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine
SMILESBrc1cncnc1Nc1ccc2c(c1)COC2
InChIInChI=1S/C12H10BrN3O/c13-11-4-14-7-15-12(11)16-10-2-1-8-5-17-6-9(8)3-10/h1-4,7H,5-6H2,(H,14,15,16)
InChIKeyWHNRIHQDJBCNDM-UHFFFAOYSA-N
XLogP3.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine (CID 100669403) is 5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine is Brc1cncnc1Nc1ccc2c(c1)COC2.
What is the InChIKey of 5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is WHNRIHQDJBCNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c13-11-4-14-7-15-12(11)16-10-2-1-8-5-17-6-9(8)3-10/h1-4,7H,5-6H2,(H,14,15,16).
What are the key properties of 5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine?
5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 292.14 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,3-dihydro-2-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 100669403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).