5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one

C13H12BrN5OS — CID 66310048

IUPAC5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nc(Cn2cnc(C)c(Br)c2=O)nc2sccc12
InChIInChI=1S/C13H12BrN5OS/c1-7-10(14)13(20)19(6-16-7)5-9-17-11(15-2)8-3-4-21-12(8)18-9/h3-4,6H,5H2,1-2H3,(H,15,17,18)
InChIKeyOYGZWUBOCLNUAH-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.41
Rot. Bonds3

About 5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one

5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one (PubChem CID 66310048) has the molecular formula C13H12BrN5OS and a molecular weight of 366.24 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one
PubChem CID66310048
Molecular FormulaC13H12BrN5OS
Molecular Weight366.24 g/mol
Exact Mass364.99
IUPAC Name5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nc(Cn2cnc(C)c(Br)c2=O)nc2sccc12
InChIInChI=1S/C13H12BrN5OS/c1-7-10(14)13(20)19(6-16-7)5-9-17-11(15-2)8-3-4-21-12(8)18-9/h3-4,6H,5H2,1-2H3,(H,15,17,18)
InChIKeyOYGZWUBOCLNUAH-UHFFFAOYSA-N
XLogP2.41
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one (CID 66310048) is 5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one is CNc1nc(Cn2cnc(C)c(Br)c2=O)nc2sccc12.
What is the InChIKey of 5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one?
The InChIKey is OYGZWUBOCLNUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5OS/c1-7-10(14)13(20)19(6-16-7)5-9-17-11(15-2)8-3-4-21-12(8)18-9/h3-4,6H,5H2,1-2H3,(H,15,17,18).
What are the key properties of 5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one has a molecular weight of 366.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 66310048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).