5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one

C12H19BrN4O — CID 136956308

IUPAC5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC(C)N1CCC(CNc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C12H19BrN4O/c1-8(2)17-4-3-9(6-17)5-14-11-10(13)12(18)16-7-15-11/h7-9H,3-6H2,1-2H3,(H2,14,15,16,18)
InChIKeyJOBMZXSXLCPCHN-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.67
Rot. Bonds4

About 5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956308) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956308
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC(C)N1CCC(CNc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C12H19BrN4O/c1-8(2)17-4-3-9(6-17)5-14-11-10(13)12(18)16-7-15-11/h7-9H,3-6H2,1-2H3,(H2,14,15,16,18)
InChIKeyJOBMZXSXLCPCHN-UHFFFAOYSA-N
XLogP1.67
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136956308) is 5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one is CC(C)N1CCC(CNc2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is JOBMZXSXLCPCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-8(2)17-4-3-9(6-17)5-14-11-10(13)12(18)16-7-15-11/h7-9H,3-6H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 315.22 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).