4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine

C11H11ClN4S — CID 106973176

IUPAC4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine
SMILESCSc1cc(Nc2cc(N)ccc2Cl)ncn1
InChIInChI=1S/C11H11ClN4S/c1-17-11-5-10(14-6-15-11)16-9-4-7(13)2-3-8(9)12/h2-6H,13H2,1H3,(H,14,15,16)
InChIKeyNNCPQRUGVMKXEJ-UHFFFAOYSA-N
MW266.76 g/mol
LogP3.18
Rot. Bonds3

About 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine

4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine (PubChem CID 106973176) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine
PubChem CID106973176
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine
SMILESCSc1cc(Nc2cc(N)ccc2Cl)ncn1
InChIInChI=1S/C11H11ClN4S/c1-17-11-5-10(14-6-15-11)16-9-4-7(13)2-3-8(9)12/h2-6H,13H2,1H3,(H,14,15,16)
InChIKeyNNCPQRUGVMKXEJ-UHFFFAOYSA-N
XLogP3.18
TPSA63.83 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 ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine (CID 106973176) is 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine is CSc1cc(Nc2cc(N)ccc2Cl)ncn1.
What is the InChIKey of 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine?
The InChIKey is NNCPQRUGVMKXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c1-17-11-5-10(14-6-15-11)16-9-4-7(13)2-3-8(9)12/h2-6H,13H2,1H3,(H,14,15,16).
What are the key properties of 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine?
4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine has a molecular weight of 266.76 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 106973176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).