5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one

C9H6BrClN2OS — CID 114583667

IUPAC5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1Cc1ccsc1
InChIInChI=1S/C9H6BrClN2OS/c10-7-8(11)12-5-13(9(7)14)3-6-1-2-15-4-6/h1-2,4-5H,3H2
InChIKeyMRJUROKRVSHHOM-UHFFFAOYSA-N
MW305.58 g/mol
LogP2.77
Rot. Bonds2

About 5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one

5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one (PubChem CID 114583667) has the molecular formula C9H6BrClN2OS and a molecular weight of 305.58 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one
PubChem CID114583667
Molecular FormulaC9H6BrClN2OS
Molecular Weight305.58 g/mol
Exact Mass303.91
IUPAC Name5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1Cc1ccsc1
InChIInChI=1S/C9H6BrClN2OS/c10-7-8(11)12-5-13(9(7)14)3-6-1-2-15-4-6/h1-2,4-5H,3H2
InChIKeyMRJUROKRVSHHOM-UHFFFAOYSA-N
XLogP2.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.58
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one (CID 114583667) is 5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1Cc1ccsc1.
What is the InChIKey of 5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one?
The InChIKey is MRJUROKRVSHHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2OS/c10-7-8(11)12-5-13(9(7)14)3-6-1-2-15-4-6/h1-2,4-5H,3H2.
What are the key properties of 5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one has a molecular weight of 305.58 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 114583667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).