5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one

C10H8Br2N2OS — CID 66310030

IUPAC5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2sccc2Br)c(=O)c1Br
InChIInChI=1S/C10H8Br2N2OS/c1-6-9(12)10(15)14(5-13-6)4-8-7(11)2-3-16-8/h2-3,5H,4H2,1H3
InChIKeyBVZAPBXFAJQHAN-UHFFFAOYSA-N
MW364.06 g/mol
LogP3.19
Rot. Bonds2

About 5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one

5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one (PubChem CID 66310030) has the molecular formula C10H8Br2N2OS and a molecular weight of 364.06 g/mol. Its IUPAC name is 5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
PubChem CID66310030
Molecular FormulaC10H8Br2N2OS
Molecular Weight364.06 g/mol
Exact Mass361.87
IUPAC Name5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2sccc2Br)c(=O)c1Br
InChIInChI=1S/C10H8Br2N2OS/c1-6-9(12)10(15)14(5-13-6)4-8-7(11)2-3-16-8/h2-3,5H,4H2,1H3
InChIKeyBVZAPBXFAJQHAN-UHFFFAOYSA-N
XLogP3.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.06
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one (CID 66310030) is 5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one is Cc1ncn(Cc2sccc2Br)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is BVZAPBXFAJQHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N2OS/c1-6-9(12)10(15)14(5-13-6)4-8-7(11)2-3-16-8/h2-3,5H,4H2,1H3.
What are the key properties of 5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one?
5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 364.06 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).