4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one

C12H12BrN3OS — CID 136975898

IUPAC4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2cc(Br)cs2)nc(C2CC2)[nH]1
InChIInChI=1S/C12H12BrN3OS/c13-8-3-9(18-6-8)5-14-10-4-11(17)16-12(15-10)7-1-2-7/h3-4,6-7H,1-2,5H2,(H2,14,15,16,17)
InChIKeyZSAUBBYGVIDMOB-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.08
Rot. Bonds4

About 4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one

4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 136975898) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one
PubChem CID136975898
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2cc(Br)cs2)nc(C2CC2)[nH]1
InChIInChI=1S/C12H12BrN3OS/c13-8-3-9(18-6-8)5-14-10-4-11(17)16-12(15-10)7-1-2-7/h3-4,6-7H,1-2,5H2,(H2,14,15,16,17)
InChIKeyZSAUBBYGVIDMOB-UHFFFAOYSA-N
XLogP3.08
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one (CID 136975898) is 4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one is O=c1cc(NCc2cc(Br)cs2)nc(C2CC2)[nH]1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is ZSAUBBYGVIDMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c13-8-3-9(18-6-8)5-14-10-4-11(17)16-12(15-10)7-1-2-7/h3-4,6-7H,1-2,5H2,(H2,14,15,16,17).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one?
4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 326.22 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136975898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).