2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine

C11H12ClN5S — CID 55242063

IUPAC2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2c(N)cccc2Cl)n1
InChIInChI=1S/C11H12ClN5S/c12-7-2-1-3-8(13)6(7)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5,13H2,(H4,14,15,16,17)
InChIKeyHIPSJRYXDINMCW-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.17
Rot. Bonds3

About 2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 55242063) has the molecular formula C11H12ClN5S and a molecular weight of 281.77 g/mol. Its IUPAC name is 2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID55242063
Molecular FormulaC11H12ClN5S
Molecular Weight281.77 g/mol
Exact Mass281.05
IUPAC Name2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2c(N)cccc2Cl)n1
InChIInChI=1S/C11H12ClN5S/c12-7-2-1-3-8(13)6(7)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5,13H2,(H4,14,15,16,17)
InChIKeyHIPSJRYXDINMCW-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline
CID 63746464
3-chloro-2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]aniline
CID 55242255
4-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,5-triazin-2-amine
CID 2818557
2-[(2,3-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107091751
2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23293839
3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline
CID 115478403
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 17414568
3-chloro-2-(fluoromethyl)aniline
CID 70612781
2-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]pyrimidine-4,6-diamine
CID 79239232
3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748650
2-[(6-methyl-2-pyridinyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 78994270
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (CID 55242063) is 2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2c(N)cccc2Cl)n1.
What is the InChIKey of 2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is HIPSJRYXDINMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5S/c12-7-2-1-3-8(13)6(7)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5,13H2,(H4,14,15,16,17).
What are the key properties of 2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 281.77 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 55242063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).