3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol

C12H21BrN4OS — CID 106163553

IUPAC3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCCCNc1ncnc(NC(C)C(CO)SC)c1Br
InChIInChI=1S/C12H21BrN4OS/c1-4-5-14-11-10(13)12(16-7-15-11)17-8(2)9(6-18)19-3/h7-9,18H,4-6H2,1-3H3,(H2,14,15,16,17)
InChIKeyAQCYHTPNEKQFGC-UHFFFAOYSA-N
MW349.30 g/mol
LogP2.59
Rot. Bonds8

About 3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol

3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106163553) has the molecular formula C12H21BrN4OS and a molecular weight of 349.30 g/mol. Its IUPAC name is 3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID106163553
Molecular FormulaC12H21BrN4OS
Molecular Weight349.30 g/mol
Exact Mass348.06
IUPAC Name3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCCCNc1ncnc(NC(C)C(CO)SC)c1Br
InChIInChI=1S/C12H21BrN4OS/c1-4-5-14-11-10(13)12(16-7-15-11)17-8(2)9(6-18)19-3/h7-9,18H,4-6H2,1-3H3,(H2,14,15,16,17)
InChIKeyAQCYHTPNEKQFGC-UHFFFAOYSA-N
XLogP2.59
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (CID 106163553) is 3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is CCCNc1ncnc(NC(C)C(CO)SC)c1Br.
What is the InChIKey of 3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is AQCYHTPNEKQFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4OS/c1-4-5-14-11-10(13)12(16-7-15-11)17-8(2)9(6-18)19-3/h7-9,18H,4-6H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 349.30 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106163553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).