4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine

C12H13ClN4S — CID 53214497

IUPAC4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine
SMILESCCSc1nc(N)cc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN4S/c1-2-18-12-16-10(14)7-11(17-12)15-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H3,14,15,16,17)
InChIKeyAKKJTMCMKPLENZ-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.57
Rot. Bonds4

About 4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine

4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine (PubChem CID 53214497) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine
PubChem CID53214497
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine
SMILESCCSc1nc(N)cc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN4S/c1-2-18-12-16-10(14)7-11(17-12)15-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H3,14,15,16,17)
InChIKeyAKKJTMCMKPLENZ-UHFFFAOYSA-N
XLogP3.57
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine (CID 53214497) is 4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine is CCSc1nc(N)cc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine?
The InChIKey is AKKJTMCMKPLENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-2-18-12-16-10(14)7-11(17-12)15-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine?
4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine has a molecular weight of 280.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-2-ethylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 53214497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).