2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine

C11H12ClN5S — CID 81160707

IUPAC2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine
SMILESNCc1ccc(Sc2nc(N)cc(N)n2)c(Cl)c1
InChIInChI=1S/C11H12ClN5S/c12-7-3-6(5-13)1-2-8(7)18-11-16-9(14)4-10(15)17-11/h1-4H,5,13H2,(H4,14,15,16,17)
InChIKeyABSJDZRBGYAOBJ-UHFFFAOYSA-N
MW281.77 g/mol
LogP1.90
Rot. Bonds3

About 2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine

2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 81160707) has the molecular formula C11H12ClN5S and a molecular weight of 281.77 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine
PubChem CID81160707
Molecular FormulaC11H12ClN5S
Molecular Weight281.77 g/mol
Exact Mass281.05
IUPAC Name2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine
SMILESNCc1ccc(Sc2nc(N)cc(N)n2)c(Cl)c1
InChIInChI=1S/C11H12ClN5S/c12-7-3-6(5-13)1-2-8(7)18-11-16-9(14)4-10(15)17-11/h1-4H,5,13H2,(H4,14,15,16,17)
InChIKeyABSJDZRBGYAOBJ-UHFFFAOYSA-N
XLogP1.90
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine (CID 81160707) is 2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine is NCc1ccc(Sc2nc(N)cc(N)n2)c(Cl)c1.
What is the InChIKey of 2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is ABSJDZRBGYAOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5S/c12-7-3-6(5-13)1-2-8(7)18-11-16-9(14)4-10(15)17-11/h1-4H,5,13H2,(H4,14,15,16,17).
What are the key properties of 2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine?
2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 281.77 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 81160707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).