5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine

C12H21BrN4S — CID 114072758

IUPAC5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCC(C)(C)SC)c1Br
InChIInChI=1S/C12H21BrN4S/c1-5-6-14-10-9(13)11(17-8-16-10)15-7-12(2,3)18-4/h8H,5-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyRAKQXTRXTOKZEY-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.61
Rot. Bonds7

About 5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine

5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine (PubChem CID 114072758) has the molecular formula C12H21BrN4S and a molecular weight of 333.30 g/mol. Its IUPAC name is 5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
PubChem CID114072758
Molecular FormulaC12H21BrN4S
Molecular Weight333.30 g/mol
Exact Mass332.07
IUPAC Name5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCC(C)(C)SC)c1Br
InChIInChI=1S/C12H21BrN4S/c1-5-6-14-10-9(13)11(17-8-16-10)15-7-12(2,3)18-4/h8H,5-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyRAKQXTRXTOKZEY-UHFFFAOYSA-N
XLogP3.61
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2,2-dimethylpropanamide
CID 106280482
5-bromo-6-N-propyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 114072281
5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 114072744
5-bromo-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 114072014
5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66300318
6-bromo-N-(2-methyl-2-methylsulfanylpropyl)quinazolin-4-amine
CID 133327454
4-N-(2,2-dimethylpropyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine
CID 80797563
3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163553
5-bromo-4-N-(cyclobutylmethyl)-6-N-propylpyrimidine-4,6-diamine
CID 114071957
5-bromo-4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 106411995
5-bromo-6-phenyl-N-propylpyrimidin-4-amine
CID 66294940
5-bromo-4-N-(3-methylcyclopentyl)-6-N-propylpyrimidine-4,6-diamine
CID 114072829

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine (CID 114072758) is 5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NCC(C)(C)SC)c1Br.
What is the InChIKey of 5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is RAKQXTRXTOKZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4S/c1-5-6-14-10-9(13)11(17-8-16-10)15-7-12(2,3)18-4/h8H,5-7H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 333.30 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 114072758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).