2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide

C11H18BrN5O — CID 114072094

IUPAC2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1ncnc(NCC)c1Br
InChIInChI=1S/C11H18BrN5O/c1-4-13-8(18)6-17(3)11-9(12)10(14-5-2)15-7-16-11/h7H,4-6H2,1-3H3,(H,13,18)(H,14,15,16)
InChIKeyYJHBGEQCQLRXBP-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.24
Rot. Bonds6

About 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide

2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide (PubChem CID 114072094) has the molecular formula C11H18BrN5O and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide
PubChem CID114072094
Molecular FormulaC11H18BrN5O
Molecular Weight316.20 g/mol
Exact Mass315.07
IUPAC Name2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1ncnc(NCC)c1Br
InChIInChI=1S/C11H18BrN5O/c1-4-13-8(18)6-17(3)11-9(12)10(14-5-2)15-7-16-11/h7H,4-6H2,1-3H3,(H,13,18)(H,14,15,16)
InChIKeyYJHBGEQCQLRXBP-UHFFFAOYSA-N
XLogP1.24
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide?
The IUPAC name of 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide (CID 114072094) is 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide is CCNC(=O)CN(C)c1ncnc(NCC)c1Br.
What is the InChIKey of 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide?
The InChIKey is YJHBGEQCQLRXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5O/c1-4-13-8(18)6-17(3)11-9(12)10(14-5-2)15-7-16-11/h7H,4-6H2,1-3H3,(H,13,18)(H,14,15,16).
What are the key properties of 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide?
2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide has a molecular weight of 316.20 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide is sourced from PubChem (CID 114072094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).