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

C14H16BrClN4S — CID 80773687

IUPAC4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(Nc2ccc(Br)cc2Cl)nc(SC)n1
InChIInChI=1S/C14H16BrClN4S/c1-3-6-17-12-8-13(20-14(19-12)21-2)18-11-5-4-9(15)7-10(11)16/h4-5,7-8H,3,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyHSJFDSXGPIHQKO-UHFFFAOYSA-N
MW387.73 g/mol
LogP5.18
Rot. Bonds6

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

4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80773687) has the molecular formula C14H16BrClN4S and a molecular weight of 387.73 g/mol. Its IUPAC name is 4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
PubChem CID80773687
Molecular FormulaC14H16BrClN4S
Molecular Weight387.73 g/mol
Exact Mass386.00
IUPAC Name4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(Nc2ccc(Br)cc2Cl)nc(SC)n1
InChIInChI=1S/C14H16BrClN4S/c1-3-6-17-12-8-13(20-14(19-12)21-2)18-11-5-4-9(15)7-10(11)16/h4-5,7-8H,3,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyHSJFDSXGPIHQKO-UHFFFAOYSA-N
XLogP5.18
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.73
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-bromo-2-chlorophenyl)-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80772259
4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80776553
4-N-(4-bromo-2-chlorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80771354
4-N-(2-chloro-5-methylphenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 107638862
4-N-(4-bromo-2-chlorophenyl)-6-N-ethyl-2-propylpyrimidine-4,6-diamine
CID 80939644
4-N-(2-chloro-4-methylphenyl)-6-N-propylpyrimidine-2,4,6-triamine
CID 80755241
4-N-(2-chloro-4-fluorophenyl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine
CID 80939052
4-N-(3-methylphenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80755461
4-N-(5-bromo-2-fluorophenyl)-6-N-propylpyrimidine-2,4,6-triamine
CID 80787761
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
4-N-(2-bromo-4-chlorophenyl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine
CID 81256414
4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 107801776

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine (CID 80773687) is 4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(Nc2ccc(Br)cc2Cl)nc(SC)n1.
What is the InChIKey of 4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is HSJFDSXGPIHQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN4S/c1-3-6-17-12-8-13(20-14(19-12)21-2)18-11-5-4-9(15)7-10(11)16/h4-5,7-8H,3,6H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 387.73 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80773687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).