4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one

C9H8BrN3OS — CID 136976446

IUPAC4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2sccc2Br)nc[nH]1
InChIInChI=1S/C9H8BrN3OS/c10-6-1-2-15-7(6)4-11-8-3-9(14)13-5-12-8/h1-3,5H,4H2,(H2,11,12,13,14)
InChIKeyCREGKAKSMVTCDG-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.21
Rot. Bonds3

About 4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one

4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136976446) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136976446
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2sccc2Br)nc[nH]1
InChIInChI=1S/C9H8BrN3OS/c10-6-1-2-15-7(6)4-11-8-3-9(14)13-5-12-8/h1-3,5H,4H2,(H2,11,12,13,14)
InChIKeyCREGKAKSMVTCDG-UHFFFAOYSA-N
XLogP2.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methylthiophen-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136976380
4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136976445
4-[(3-bromothiophen-2-yl)methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136976452
5-bromo-N-[(3-bromothiophen-2-yl)methyl]pyridin-2-amine
CID 78999146
2-N-[(3-bromothiophen-2-yl)methyl]pyrazine-2,5-diamine
CID 80652753
N-[(3-bromothiophen-2-yl)methyl]-5-chloropyridin-2-amine
CID 79035166
N-[(3-bromothiophen-2-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114476013
4-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 136973640
4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80851890
4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80852044
2-[(3-bromothiophen-2-yl)methylamino]-6-chloropyridine-4-carbonitrile
CID 83076266
N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine
CID 78983744

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one (CID 136976446) is 4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one is O=c1cc(NCc2sccc2Br)nc[nH]1.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is CREGKAKSMVTCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c10-6-1-2-15-7(6)4-11-8-3-9(14)13-5-12-8/h1-3,5H,4H2,(H2,11,12,13,14).
What are the key properties of 4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one?
4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 286.15 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromothiophen-2-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).