5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine

C16H23Br2ClN8O2 — CID 159059170

IUPAC5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine
SMILESC1COCCN1.Nc1nc(Cl)ncc1Br.Nc1nc(N2CCOCC2)ncc1Br
InChIInChI=1S/C8H11BrN4O.C4H3BrClN3.C4H9NO/c9-6-5-11-8(12-7(6)10)13-1-3-14-4-2-13;5-2-1-8-4(6)9-3(2)7;1-3-6-4-2-5-1/h5H,1-4H2,(H2,10,11,12);1H,(H2,7,8,9);5H,1-4H2
InChIKeyJYFYFAWDWFWQQF-UHFFFAOYSA-N
MW554.68 g/mol
LogP1.74
Rot. Bonds1

About 5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine

5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine (PubChem CID 159059170) has the molecular formula C16H23Br2ClN8O2 and a molecular weight of 554.68 g/mol. Its IUPAC name is 5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine.

Molecular Properties

Compound Name5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine
PubChem CID159059170
Molecular FormulaC16H23Br2ClN8O2
Molecular Weight554.68 g/mol
Exact Mass552.00
IUPAC Name5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine
SMILESC1COCCN1.Nc1nc(Cl)ncc1Br.Nc1nc(N2CCOCC2)ncc1Br
InChIInChI=1S/C8H11BrN4O.C4H3BrClN3.C4H9NO/c9-6-5-11-8(12-7(6)10)13-1-3-14-4-2-13;5-2-1-8-4(6)9-3(2)7;1-3-6-4-2-5-1/h5H,1-4H2,(H2,10,11,12);1H,(H2,7,8,9);5H,1-4H2
InChIKeyJYFYFAWDWFWQQF-UHFFFAOYSA-N
XLogP1.74
TPSA137.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine?
The IUPAC name of 5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine (CID 159059170) is 5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine.
What is the SMILES notation for 5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine?
The canonical SMILES for 5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine is C1COCCN1.Nc1nc(Cl)ncc1Br.Nc1nc(N2CCOCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine?
The InChIKey is JYFYFAWDWFWQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O.C4H3BrClN3.C4H9NO/c9-6-5-11-8(12-7(6)10)13-1-3-14-4-2-13;5-2-1-8-4(6)9-3(2)7;1-3-6-4-2-5-1/h5H,1-4H2,(H2,10,11,12);1H,(H2,7,8,9);5H,1-4H2.
What are the key properties of 5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine?
5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine has a molecular weight of 554.68 g/mol, XLogP of 1.74, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine is sourced from PubChem (CID 159059170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).