4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one

C11H16BrN5O — CID 80834898

IUPAC4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one
SMILESCCNc1ncc(Br)c(N2CCNC(=O)C2C)n1
InChIInChI=1S/C11H16BrN5O/c1-3-13-11-15-6-8(12)9(16-11)17-5-4-14-10(18)7(17)2/h6-7H,3-5H2,1-2H3,(H,14,18)(H,13,15,16)
InChIKeyOXPUAVWMVBMHAP-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.00
Rot. Bonds3

About 4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one

4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one (PubChem CID 80834898) has the molecular formula C11H16BrN5O and a molecular weight of 314.19 g/mol. Its IUPAC name is 4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one
PubChem CID80834898
Molecular FormulaC11H16BrN5O
Molecular Weight314.19 g/mol
Exact Mass313.05
IUPAC Name4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one
SMILESCCNc1ncc(Br)c(N2CCNC(=O)C2C)n1
InChIInChI=1S/C11H16BrN5O/c1-3-13-11-15-6-8(12)9(16-11)17-5-4-14-10(18)7(17)2/h6-7H,3-5H2,1-2H3,(H,14,18)(H,13,15,16)
InChIKeyOXPUAVWMVBMHAP-UHFFFAOYSA-N
XLogP1.00
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one (CID 80834898) is 4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one is CCNc1ncc(Br)c(N2CCNC(=O)C2C)n1.
What is the InChIKey of 4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one?
The InChIKey is OXPUAVWMVBMHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5O/c1-3-13-11-15-6-8(12)9(16-11)17-5-4-14-10(18)7(17)2/h6-7H,3-5H2,1-2H3,(H,14,18)(H,13,15,16).
What are the key properties of 4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one?
4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one has a molecular weight of 314.19 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazin-2-one is sourced from PubChem (CID 80834898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).