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

C11H19BrN4S — CID 114072744

IUPAC5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCC(C)SC)c1Br
InChIInChI=1S/C11H19BrN4S/c1-4-5-13-10-9(12)11(16-7-15-10)14-6-8(2)17-3/h7-8H,4-6H2,1-3H3,(H2,13,14,15,16)
InChIKeyVEDICWPSESZMPK-UHFFFAOYSA-N
MW319.27 g/mol
LogP3.22
Rot. Bonds7

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

5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine (PubChem CID 114072744) has the molecular formula C11H19BrN4S and a molecular weight of 319.27 g/mol. Its IUPAC name is 5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
PubChem CID114072744
Molecular FormulaC11H19BrN4S
Molecular Weight319.27 g/mol
Exact Mass318.05
IUPAC Name5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCC(C)SC)c1Br
InChIInChI=1S/C11H19BrN4S/c1-4-5-13-10-9(12)11(16-7-15-10)14-6-8(2)17-3/h7-8H,4-6H2,1-3H3,(H2,13,14,15,16)
InChIKeyVEDICWPSESZMPK-UHFFFAOYSA-N
XLogP3.22
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163553
5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66300318
5-bromo-4-N-(2-methyl-2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 114072758
5-bromo-6-N-propyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 114072281
5-ethyl-4-N-(2-methyl-3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 80839291
5-bromo-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 114072014
5-ethyl-4-N-(2-methylbutyl)-6-N-propylpyrimidine-4,6-diamine
CID 80833383
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
3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2,2-dimethylpropanamide
CID 106280482
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-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine (CID 114072744) is 5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NCC(C)SC)c1Br.
What is the InChIKey of 5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is VEDICWPSESZMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4S/c1-4-5-13-10-9(12)11(16-7-15-10)14-6-8(2)17-3/h7-8H,4-6H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
5-bromo-4-N-(2-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 319.27 g/mol, XLogP of 3.22, 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-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 114072744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).