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

C14H16BrFN4S — CID 80776553

IUPAC4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(Nc2cc(Br)ccc2F)nc(SC)n1
InChIInChI=1S/C14H16BrFN4S/c1-3-6-17-12-8-13(20-14(19-12)21-2)18-11-7-9(15)4-5-10(11)16/h4-5,7-8H,3,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyGKGONVJGOZFVRK-UHFFFAOYSA-N
MW371.28 g/mol
LogP4.67
Rot. Bonds6

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

4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80776553) has the molecular formula C14H16BrFN4S and a molecular weight of 371.28 g/mol. Its IUPAC name is 4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
PubChem CID80776553
Molecular FormulaC14H16BrFN4S
Molecular Weight371.28 g/mol
Exact Mass370.03
IUPAC Name4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(Nc2cc(Br)ccc2F)nc(SC)n1
InChIInChI=1S/C14H16BrFN4S/c1-3-6-17-12-8-13(20-14(19-12)21-2)18-11-7-9(15)4-5-10(11)16/h4-5,7-8H,3,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyGKGONVJGOZFVRK-UHFFFAOYSA-N
XLogP4.67
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(5-bromo-2-fluorophenyl)-6-N-propylpyrimidine-2,4,6-triamine
CID 80787761
4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80773687
4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 107801776
4-N-(2-chloro-5-methylphenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 107638862
4-N-(5-bromo-2-fluorophenyl)-2-cyclopropyl-6-N-ethylpyrimidine-4,6-diamine
CID 80960649
4-N-(3-methylphenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80755461
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
4-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 107465163
6-(4-bromo-2-methylphenoxy)-2-methylsulfanyl-N-propylpyrimidin-4-amine
CID 80880525
4-N-(5-bromo-2-fluorophenyl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80788165
4-N-(4-bromo-2-chlorophenyl)-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80772259

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine (CID 80776553) is 4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(Nc2cc(Br)ccc2F)nc(SC)n1.
What is the InChIKey of 4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is GKGONVJGOZFVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4S/c1-3-6-17-12-8-13(20-14(19-12)21-2)18-11-7-9(15)4-5-10(11)16/h4-5,7-8H,3,6H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 371.28 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80776553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).