5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one

C12H18BrN3O — CID 136852187

IUPAC5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one
SMILESCC1CCCC(Nc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H18BrN3O/c1-8-3-2-4-9(6-5-8)16-11-10(13)12(17)15-7-14-11/h7-9H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyHQLNINMFBIKPHX-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds2

About 5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one (PubChem CID 136852187) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one
PubChem CID136852187
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one
SMILESCC1CCCC(Nc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H18BrN3O/c1-8-3-2-4-9(6-5-8)16-11-10(13)12(17)15-7-14-11/h7-9H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyHQLNINMFBIKPHX-UHFFFAOYSA-N
XLogP2.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one (CID 136852187) is 5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one is CC1CCCC(Nc2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one?
The InChIKey is HQLNINMFBIKPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8-3-2-4-9(6-5-8)16-11-10(13)12(17)15-7-14-11/h7-9H,2-6H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one has a molecular weight of 300.20 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-methylcycloheptyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136852187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).