[2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea

C13H21N7OS — CID 163430886

IUPAC[2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea
SMILESCCCCC(C)(CNC(N)=O)Nc1nc(N)nc2csnc12
InChIInChI=1S/C13H21N7OS/c1-3-4-5-13(2,7-16-12(15)21)19-10-9-8(6-22-20-9)17-11(14)18-10/h6H,3-5,7H2,1-2H3,(H3,15,16,21)(H3,14,17,18,19)
InChIKeyAQJSITSIACVODB-UHFFFAOYSA-N
MW323.43 g/mol
LogP1.70
Rot. Bonds7

About [2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea

[2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea (PubChem CID 163430886) has the molecular formula C13H21N7OS and a molecular weight of 323.43 g/mol. Its IUPAC name is [2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea.

Molecular Properties

Compound Name[2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea
PubChem CID163430886
Molecular FormulaC13H21N7OS
Molecular Weight323.43 g/mol
Exact Mass323.15
IUPAC Name[2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea
SMILESCCCCC(C)(CNC(N)=O)Nc1nc(N)nc2csnc12
InChIInChI=1S/C13H21N7OS/c1-3-4-5-13(2,7-16-12(15)21)19-10-9-8(6-22-20-9)17-11(14)18-10/h6H,3-5,7H2,1-2H3,(H3,15,16,21)(H3,14,17,18,19)
InChIKeyAQJSITSIACVODB-UHFFFAOYSA-N
XLogP1.70
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea?
The IUPAC name of [2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea (CID 163430886) is [2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea.
What is the SMILES notation for [2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea?
The canonical SMILES for [2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea is CCCCC(C)(CNC(N)=O)Nc1nc(N)nc2csnc12.
What is the InChIKey of [2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea?
The InChIKey is AQJSITSIACVODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7OS/c1-3-4-5-13(2,7-16-12(15)21)19-10-9-8(6-22-20-9)17-11(14)18-10/h6H,3-5,7H2,1-2H3,(H3,15,16,21)(H3,14,17,18,19).
What are the key properties of [2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea?
[2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea has a molecular weight of 323.43 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-amino-[1,2]thiazolo[4,3-d]pyrimidin-7-yl)amino]-2-methylhexyl]urea is sourced from PubChem (CID 163430886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).