2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine

C11H10ClFN4S — CID 102794529

IUPAC2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C11H10ClFN4S/c12-7-2-1-6(3-8(7)13)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5H2,(H4,14,15,16,17)
InChIKeyCHJLPCBLUKJHBJ-UHFFFAOYSA-N
MW284.75 g/mol
LogP2.73
Rot. Bonds3

About 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 102794529) has the molecular formula C11H10ClFN4S and a molecular weight of 284.75 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID102794529
Molecular FormulaC11H10ClFN4S
Molecular Weight284.75 g/mol
Exact Mass284.03
IUPAC Name2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C11H10ClFN4S/c12-7-2-1-6(3-8(7)13)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5H2,(H4,14,15,16,17)
InChIKeyCHJLPCBLUKJHBJ-UHFFFAOYSA-N
XLogP2.73
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (CID 102794529) is 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is CHJLPCBLUKJHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4S/c12-7-2-1-6(3-8(7)13)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5H2,(H4,14,15,16,17).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 284.75 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 102794529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).