2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline

C15H15ClN4S — CID 79131278

IUPAC2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline
SMILESCc1cc(C)n2cc(CSc3ccc(N)c(Cl)c3)nc2n1
InChIInChI=1S/C15H15ClN4S/c1-9-5-10(2)20-7-11(19-15(20)18-9)8-21-12-3-4-14(17)13(16)6-12/h3-7H,8,17H2,1-2H3
InChIKeyBDIVLBFVZSANNK-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.87
Rot. Bonds3

About 2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline

2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline (PubChem CID 79131278) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline
PubChem CID79131278
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline
SMILESCc1cc(C)n2cc(CSc3ccc(N)c(Cl)c3)nc2n1
InChIInChI=1S/C15H15ClN4S/c1-9-5-10(2)20-7-11(19-15(20)18-9)8-21-12-3-4-14(17)13(16)6-12/h3-7H,8,17H2,1-2H3
InChIKeyBDIVLBFVZSANNK-UHFFFAOYSA-N
XLogP3.87
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.87
H-Bond Donors ≤ 51
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 2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline (CID 79131278) is 2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline is Cc1cc(C)n2cc(CSc3ccc(N)c(Cl)c3)nc2n1.
What is the InChIKey of 2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline?
The InChIKey is BDIVLBFVZSANNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-9-5-10(2)20-7-11(19-15(20)18-9)8-21-12-3-4-14(17)13(16)6-12/h3-7H,8,17H2,1-2H3.
What are the key properties of 2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline?
2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline has a molecular weight of 318.83 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79131278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).