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

C10H10BrN3OS — CID 136976397

IUPAC5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCc1cscc1CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H10BrN3OS/c1-6-3-16-4-7(6)2-12-9-8(11)10(15)14-5-13-9/h3-5H,2H2,1H3,(H2,12,13,14,15)
InChIKeyMWVJOPUUYVIHCO-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.51
Rot. Bonds3

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

5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136976397) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136976397
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCc1cscc1CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H10BrN3OS/c1-6-3-16-4-7(6)2-12-9-8(11)10(15)14-5-13-9/h3-5H,2H2,1H3,(H2,12,13,14,15)
InChIKeyMWVJOPUUYVIHCO-UHFFFAOYSA-N
XLogP2.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136976397) is 5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one is Cc1cscc1CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is MWVJOPUUYVIHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c1-6-3-16-4-7(6)2-12-9-8(11)10(15)14-5-13-9/h3-5H,2H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 300.18 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).