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

C11H11ClN4S — CID 865849

IUPAC2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H11ClN4S/c12-8-3-1-7(2-4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16)
InChIKeyZNAXZJJCUSOCGP-UHFFFAOYSA-N
MW266.76 g/mol
LogP2.59
Rot. Bonds3

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

2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 865849) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID865849
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H11ClN4S/c12-8-3-1-7(2-4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16)
InChIKeyZNAXZJJCUSOCGP-UHFFFAOYSA-N
XLogP2.59
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (CID 865849) is 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is ZNAXZJJCUSOCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c12-8-3-1-7(2-4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 266.76 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 865849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).