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

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

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Related Compounds

5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 114072744
3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163570
3-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106163694
5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66300318
2-methylsulfanyl-3-[[6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163426
2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol
CID 103683883
2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163470
5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 114072758
2-methyl-3-[[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80840418
5-bromo-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 114072014
3-methyl-2-[[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 80848033
(2S)-3-methyl-2-[[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 80848746

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).