5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one

C12H14BrN3OS — CID 136976455

IUPAC5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CNc1nc[nH]c(=O)c1Br)c1cccs1
InChIInChI=1S/C12H14BrN3OS/c1-12(2,8-4-3-5-18-8)6-14-10-9(13)11(17)16-7-15-10/h3-5,7H,6H2,1-2H3,(H2,14,15,16,17)
InChIKeyGMZJTJIJSCBIJG-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.98
Rot. Bonds4

About 5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136976455) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID136976455
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CNc1nc[nH]c(=O)c1Br)c1cccs1
InChIInChI=1S/C12H14BrN3OS/c1-12(2,8-4-3-5-18-8)6-14-10-9(13)11(17)16-7-15-10/h3-5,7H,6H2,1-2H3,(H2,14,15,16,17)
InChIKeyGMZJTJIJSCBIJG-UHFFFAOYSA-N
XLogP2.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one (CID 136976455) is 5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one is CC(C)(CNc1nc[nH]c(=O)c1Br)c1cccs1.
What is the InChIKey of 5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is GMZJTJIJSCBIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-12(2,8-4-3-5-18-8)6-14-10-9(13)11(17)16-7-15-10/h3-5,7H,6H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 328.24 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).