5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine

C12H13ClN4S — CID 23423605

IUPAC5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4S/c1-2-9-10(11(14)17-12(15)16-9)18-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyIEQSQIQKKHJVLY-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.01
Rot. Bonds3

About 5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine

5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine (PubChem CID 23423605) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine
PubChem CID23423605
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4S/c1-2-9-10(11(14)17-12(15)16-9)18-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyIEQSQIQKKHJVLY-UHFFFAOYSA-N
XLogP3.01
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine (CID 23423605) is 5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine?
The InChIKey is IEQSQIQKKHJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-2-9-10(11(14)17-12(15)16-9)18-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H4,14,15,16,17).
What are the key properties of 5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine?
5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine has a molecular weight of 280.78 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 23423605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).