2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

C13H16ClN5OS — CID 15594743

IUPAC2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(C(C)Nc2nc(N)nc(SC)n2)cc1Cl
InChIInChI=1S/C13H16ClN5OS/c1-7(8-4-5-10(20-2)9(14)6-8)16-12-17-11(15)18-13(19-12)21-3/h4-7H,1-3H3,(H3,15,16,17,18,19)
InChIKeyRLIVEIWCVUEKQI-UHFFFAOYSA-N
MW325.83 g/mol
LogP3.01
Rot. Bonds5

About 2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine (PubChem CID 15594743) has the molecular formula C13H16ClN5OS and a molecular weight of 325.83 g/mol. Its IUPAC name is 2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
PubChem CID15594743
Molecular FormulaC13H16ClN5OS
Molecular Weight325.83 g/mol
Exact Mass325.08
IUPAC Name2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(C(C)Nc2nc(N)nc(SC)n2)cc1Cl
InChIInChI=1S/C13H16ClN5OS/c1-7(8-4-5-10(20-2)9(14)6-8)16-12-17-11(15)18-13(19-12)21-3/h4-7H,1-3H3,(H3,15,16,17,18,19)
InChIKeyRLIVEIWCVUEKQI-UHFFFAOYSA-N
XLogP3.01
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.83
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine (CID 15594743) is 2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine is COc1ccc(C(C)Nc2nc(N)nc(SC)n2)cc1Cl.
What is the InChIKey of 2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine?
The InChIKey is RLIVEIWCVUEKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-7(8-4-5-10(20-2)9(14)6-8)16-12-17-11(15)18-13(19-12)21-3/h4-7H,1-3H3,(H3,15,16,17,18,19).
What are the key properties of 2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine?
2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine has a molecular weight of 325.83 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 15594743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).