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

C13H12IN5OS — CID 66340892

IUPAC5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nc(Cn2cnc(C)c(I)c2=O)nc2sccc12
InChIInChI=1S/C13H12IN5OS/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)
InChIKeyKPPDJOKDLIQVAS-UHFFFAOYSA-N
MW413.24 g/mol
LogP2.25
Rot. Bonds3

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

5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one (PubChem CID 66340892) has the molecular formula C13H12IN5OS and a molecular weight of 413.24 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one
PubChem CID66340892
Molecular FormulaC13H12IN5OS
Molecular Weight413.24 g/mol
Exact Mass412.98
IUPAC Name5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nc(Cn2cnc(C)c(I)c2=O)nc2sccc12
InChIInChI=1S/C13H12IN5OS/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)
InChIKeyKPPDJOKDLIQVAS-UHFFFAOYSA-N
XLogP2.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one
CID 66310048
4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine
CID 62349675
3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340007
5,5-dimethyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]imidazolidine-2,4-dione
CID 62207836
5-iodo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607834
3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340017
3-methyl-1-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrrolidine-2,5-dione
CID 62195057
1-[4-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]ethanone
CID 62178045
2-(diethylaminomethyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 62178753
3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 66342646
1-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methyl]-4-methylpyrimidin-2-one
CID 114217439
N-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 114539498

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one (CID 66340892) is 5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one is CNc1nc(Cn2cnc(C)c(I)c2=O)nc2sccc12.
What is the InChIKey of 5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one?
The InChIKey is KPPDJOKDLIQVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN5OS/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-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one?
5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one has a molecular weight of 413.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 66340892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).