1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone

C20H19BrN4O2 — CID 42606638

IUPAC1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(C)=O)cc2)nc(N)n1
InChIInChI=1S/C20H19BrN4O2/c1-3-27-18-9-6-14(21)10-16(18)17-11-19(25-20(22)24-17)23-15-7-4-13(5-8-15)12(2)26/h4-11H,3H2,1-2H3,(H3,22,23,24,25)
InChIKeyHPDOMZQXGYLEKW-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.83
Rot. Bonds6

About 1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 42606638) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is 1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID42606638
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC Name1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(C)=O)cc2)nc(N)n1
InChIInChI=1S/C20H19BrN4O2/c1-3-27-18-9-6-14(21)10-16(18)17-11-19(25-20(22)24-17)23-15-7-4-13(5-8-15)12(2)26/h4-11H,3H2,1-2H3,(H3,22,23,24,25)
InChIKeyHPDOMZQXGYLEKW-UHFFFAOYSA-N
XLogP4.83
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone (CID 42606638) is 1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone is CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(C)=O)cc2)nc(N)n1.
What is the InChIKey of 1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is HPDOMZQXGYLEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c1-3-27-18-9-6-14(21)10-16(18)17-11-19(25-20(22)24-17)23-15-7-4-13(5-8-15)12(2)26/h4-11H,3H2,1-2H3,(H3,22,23,24,25).
What are the key properties of 1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 427.30 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 42606638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).