4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione

C10H12BrN5O2 — CID 114072480

IUPAC4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione
SMILESCNc1ncnc(N2CC(=O)NC(=O)C2C)c1Br
InChIInChI=1S/C10H12BrN5O2/c1-5-10(18)15-6(17)3-16(5)9-7(11)8(12-2)13-4-14-9/h4-5H,3H2,1-2H3,(H,12,13,14)(H,15,17,18)
InChIKeyKNLNIOBZZRXASO-UHFFFAOYSA-N
MW314.14 g/mol
LogP0.13
Rot. Bonds2

About 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione

4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione (PubChem CID 114072480) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione
PubChem CID114072480
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Name4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione
SMILESCNc1ncnc(N2CC(=O)NC(=O)C2C)c1Br
InChIInChI=1S/C10H12BrN5O2/c1-5-10(18)15-6(17)3-16(5)9-7(11)8(12-2)13-4-14-9/h4-5H,3H2,1-2H3,(H,12,13,14)(H,15,17,18)
InChIKeyKNLNIOBZZRXASO-UHFFFAOYSA-N
XLogP0.13
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(6-chloro-5-methylpyrimidin-4-yl)-3-methylpiperazine-2,6-dione
CID 66075460
3-ethyl-4-[5-ethyl-6-(methylamino)pyrimidin-4-yl]piperazine-2,6-dione
CID 80851469
4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione
CID 80851301
4-(3-amino-5-methyl-2-pyridinyl)-3-methylpiperazine-2,6-dione
CID 66278903
4-(4-bromophenyl)-3-methylpiperazine-2,6-dione
CID 82346677
4-[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]-3-methylpiperazine-2,6-dione
CID 80636173
3-methyl-4-[5-(methylamino)-3-pyridinyl]piperazine-2,6-dione
CID 113424128
3-methyl-4-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperazine-2,6-dione
CID 80851054
4-(3-amino-4-methyl-2-pyridinyl)-3-methylpiperazine-2,6-dione
CID 66063648
3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione
CID 103328722
4-(2-amino-5-chloropyrimidin-4-yl)-3-methylpiperazine-2,6-dione
CID 80850976
4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 114072849

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione (CID 114072480) is 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione is CNc1ncnc(N2CC(=O)NC(=O)C2C)c1Br.
What is the InChIKey of 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione?
The InChIKey is KNLNIOBZZRXASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O2/c1-5-10(18)15-6(17)3-16(5)9-7(11)8(12-2)13-4-14-9/h4-5H,3H2,1-2H3,(H,12,13,14)(H,15,17,18).
What are the key properties of 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione?
4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione has a molecular weight of 314.14 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 114072480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).