2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline

C11H10ClN3S — CID 79150325

IUPAC2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ncccn2)cc1Cl
InChIInChI=1S/C11H10ClN3S/c12-9-6-8(2-3-10(9)13)16-7-11-14-4-1-5-15-11/h1-6H,7,13H2
InChIKeyDDYXPPFEVQIIFU-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.00
Rot. Bonds3

About 2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline

2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline (PubChem CID 79150325) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline
PubChem CID79150325
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ncccn2)cc1Cl
InChIInChI=1S/C11H10ClN3S/c12-9-6-8(2-3-10(9)13)16-7-11-14-4-1-5-15-11/h1-6H,7,13H2
InChIKeyDDYXPPFEVQIIFU-UHFFFAOYSA-N
XLogP3.00
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline?
The IUPAC name of 2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline (CID 79150325) is 2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline is Nc1ccc(SCc2ncccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline?
The InChIKey is DDYXPPFEVQIIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c12-9-6-8(2-3-10(9)13)16-7-11-14-4-1-5-15-11/h1-6H,7,13H2.
What are the key properties of 2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline?
2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline has a molecular weight of 251.74 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79150325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).